(1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one

C39H56O10S4 — CID 11051092

IUPAC(1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
SMILESCOCO[C@@H]1CCS[C@@H]2SC[C@@H](C(OC3CCCCO3)C3CS[C@@H]4SC[C@@H](CCOCc5ccccc5)[C@H]5OC(C)(C)O[C@@]45C3=O)[C@H]3OC(C)(C)O[C@@]231
InChIInChI=1S/C39H56O10S4/c1-36(2)46-32-25(14-17-42-19-24-11-7-6-8-12-24)20-51-35-39(32,49-36)31(40)26(21-52-35)30(45-29-13-9-10-16-43-29)27-22-53-34-38(33(27)47-37(3,4)48-38)28(15-18-50-34)44-23-41-5/h6-8,11-12,25-30,32-35H,9-10,13-23H2,1-5H3/t25-,26?,27+,28-,29?,30?,32-,33-,34-,35+,38-,39-/m1/s1
InChIKeyHOMWQRQFNMQDBP-NIKCSBTISA-N
MW813.13 g/mol
LogP6.72
Rot. Bonds12

About (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one

(1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one (PubChem CID 11051092) has the molecular formula C39H56O10S4 and a molecular weight of 813.13 g/mol. Its IUPAC name is (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one.

Molecular Properties

Compound Name(1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
PubChem CID11051092
Molecular FormulaC39H56O10S4
Molecular Weight813.13 g/mol
Exact Mass812.28
IUPAC Name(1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
SMILESCOCO[C@@H]1CCS[C@@H]2SC[C@@H](C(OC3CCCCO3)C3CS[C@@H]4SC[C@@H](CCOCc5ccccc5)[C@H]5OC(C)(C)O[C@@]45C3=O)[C@H]3OC(C)(C)O[C@@]231
InChIInChI=1S/C39H56O10S4/c1-36(2)46-32-25(14-17-42-19-24-11-7-6-8-12-24)20-51-35-39(32,49-36)31(40)26(21-52-35)30(45-29-13-9-10-16-43-29)27-22-53-34-38(33(27)47-37(3,4)48-38)28(15-18-50-34)44-23-41-5/h6-8,11-12,25-30,32-35H,9-10,13-23H2,1-5H3/t25-,26?,27+,28-,29?,30?,32-,33-,34-,35+,38-,39-/m1/s1
InChIKeyHOMWQRQFNMQDBP-NIKCSBTISA-N
XLogP6.72
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.13
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one with MolForge

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Related Compounds

(1S,5R,6S,9S,12S)-12-[(2R)-2-[(4R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
CID 162416213
(1S,5R,6S,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
CID 162416384
2,7-dimethyl-4,5-bis(propan-2-ylsulfanyl)octane-3,6-dione;2,7-dimethyl-4,5-di(propan-2-yloxy)octane-3,6-dione;(4R,5R,6S)-2-(3,4-dimethylphenyl)-4-[(1R)-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-yloxyethyl]-5-propan-2-yloxy-6-(propan-2-yloxymethyl)-1,3-dioxane;(2R,3S,5S,6R)-2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,5-di(propan-2-yloxy)-3,6-bis(propan-2-yloxymethyl)-1,4-dioxane;2,3,6,7-tetra(propan-2-yloxy)-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine;2,2,7-trimethyl-4,5-di(propan-2-yl)octane-3,6-dione
CID 158691131
benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(R)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate
CID 10897316
(1S,5R,6S,9S)-12-[hydroxy-[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
CID 11028977
benzyl (2'S,4R,4'aR,5R,7'aS)-5-[(S)-hydroxy-(2-methyl-1,3-dithian-2-yl)methyl]-2,2-dimethyl-6'-oxo-2'-phenylspiro[1,3-dioxolane-4,7'-4,4a-dihydrofuro[3,2-d][1,3]dioxine]-7'a-carboxylate
CID 11146436
[(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone
CID 46915627
1-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]oxan-3-yl]propan-2-one
CID 51349757

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
The IUPAC name of (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one (CID 11051092) is (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one.
What is the SMILES notation for (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
The canonical SMILES for (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one is COCO[C@@H]1CCS[C@@H]2SC[C@@H](C(OC3CCCCO3)C3CS[C@@H]4SC[C@@H](CCOCc5ccccc5)[C@H]5OC(C)(C)O[C@@]45C3=O)[C@H]3OC(C)(C)O[C@@]231.
What is the InChIKey of (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
The InChIKey is HOMWQRQFNMQDBP-NIKCSBTISA-N. The full InChI is InChI=1S/C39H56O10S4/c1-36(2)46-32-25(14-17-42-19-24-11-7-6-8-12-24)20-51-35-39(32,49-36)31(40)26(21-52-35)30(45-29-13-9-10-16-43-29)27-22-53-34-38(33(27)47-37(3,4)48-38)28(15-18-50-34)44-23-41-5/h6-8,11-12,25-30,32-35H,9-10,13-23H2,1-5H3/t25-,26?,27+,28-,29?,30?,32-,33-,34-,35+,38-,39-/m1/s1.
What are the key properties of (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
(1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one has a molecular weight of 813.13 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,9S)-12-[[(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-6-yl]-(oxan-2-yloxy)methyl]-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one is sourced from PubChem (CID 11051092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).