(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

C34H50O9S2 — CID 162416213

IUPAC(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
SMILESCC[C@@H](OCOC)C1(C)OC(C)(C)O[C@@H]1[C@@H](C)C(=O)[C@@H]1CS[C@@H]2SC[C@@H](CCOCc3ccccc3)[C@H]3OC(C)(C)O[C@@]23C1=O
InChIInChI=1S/C34H50O9S2/c1-9-25(39-20-37-8)33(7)28(40-31(3,4)42-33)21(2)26(35)24-19-45-30-34(27(24)36)29(41-32(5,6)43-34)23(18-44-30)15-16-38-17-22-13-11-10-12-14-22/h10-14,21,23-25,28-30H,9,15-20H2,1-8H3/t21-,23+,24-,25+,28+,29+,30-,33?,34+/m0/s1
InChIKeyLZDQRATUFGDGKU-AWSMIQBGSA-N
MW666.90 g/mol
LogP5.62
Rot. Bonds13

About (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

(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 (PubChem CID 162416213) has the molecular formula C34H50O9S2 and a molecular weight of 666.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162416213
Molecular FormulaC34H50O9S2
Molecular Weight666.90 g/mol
Exact Mass666.29
IUPAC Name(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
SMILESCC[C@@H](OCOC)C1(C)OC(C)(C)O[C@@H]1[C@@H](C)C(=O)[C@@H]1CS[C@@H]2SC[C@@H](CCOCc3ccccc3)[C@H]3OC(C)(C)O[C@@]23C1=O
InChIInChI=1S/C34H50O9S2/c1-9-25(39-20-37-8)33(7)28(40-31(3,4)42-33)21(2)26(35)24-19-45-30-34(27(24)36)29(41-32(5,6)43-34)23(18-44-30)15-16-38-17-22-13-11-10-12-14-22/h10-14,21,23-25,28-30H,9,15-20H2,1-8H3/t21-,23+,24-,25+,28+,29+,30-,33?,34+/m0/s1
InChIKeyLZDQRATUFGDGKU-AWSMIQBGSA-N
XLogP5.62
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
Icphdtfytnjbgw-dsqpblehsa-
CID 23254311
Icphdtfytnjbgw-utznzdktsa-
CID 23254312
methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
CID 161056449
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
(1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one
CID 11022602
(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
(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
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
(2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 23254310
[(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](OCOC)C1(C)OC(C)(C)O[C@@H]1[C@@H](C)C(=O)[C@@H]1CS[C@@H]2SC[C@@H](CCOCc3ccccc3)[C@H]3OC(C)(C)O[C@@]23C1=O.
What is the InChIKey of (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?
The InChIKey is LZDQRATUFGDGKU-AWSMIQBGSA-N. The full InChI is InChI=1S/C34H50O9S2/c1-9-25(39-20-37-8)33(7)28(40-31(3,4)42-33)21(2)26(35)24-19-45-30-34(27(24)36)29(41-32(5,6)43-34)23(18-44-30)15-16-38-17-22-13-11-10-12-14-22/h10-14,21,23-25,28-30H,9,15-20H2,1-8H3/t21-,23+,24-,25+,28+,29+,30-,33?,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 666.90 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162416213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).