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

C20H26O4S2 — CID 162416384

IUPAC(1S,5R,6S,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
SMILESCC1(C)O[C@@H]2[C@H](CCOCc3ccccc3)CS[C@H]3SCCC(=O)[C@]32O1
InChIInChI=1S/C20H26O4S2/c1-19(2)23-17-15(8-10-22-12-14-6-4-3-5-7-14)13-26-18-20(17,24-19)16(21)9-11-25-18/h3-7,15,17-18H,8-13H2,1-2H3/t15-,17-,18-,20-/m1/s1
InChIKeyVGEHNIPSDFOAJB-DLVXIWMQSA-N
MW394.56 g/mol
LogP3.88
Rot. Bonds5

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

(1S,5R,6S,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one (PubChem CID 162416384) has the molecular formula C20H26O4S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (1S,5R,6S,9R)-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,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
PubChem CID162416384
Molecular FormulaC20H26O4S2
Molecular Weight394.56 g/mol
Exact Mass394.13
IUPAC Name(1S,5R,6S,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one
SMILESCC1(C)O[C@@H]2[C@H](CCOCc3ccccc3)CS[C@H]3SCCC(=O)[C@]32O1
InChIInChI=1S/C20H26O4S2/c1-19(2)23-17-15(8-10-22-12-14-6-4-3-5-7-14)13-26-18-20(17,24-19)16(21)9-11-25-18/h3-7,15,17-18H,8-13H2,1-2H3/t15-,17-,18-,20-/m1/s1
InChIKeyVGEHNIPSDFOAJB-DLVXIWMQSA-N
XLogP3.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,5R,6S,9R)-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
(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane
CID 162416383
[(6R,8aR)-6-ethylsulfanyl-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 71040646
methyl (2S,3aR,6S,7S)-7-butoxy-6-ethylsulfanyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
CID 124100604
methyl (2R,3aR,6S,7S)-7-butoxy-6-ethylsulfanyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
CID 124100605
[3,3-Dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate
CID 5251340
(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
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-5-(4-methylphenyl)-7-oxo-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11327346
S-ethyl (2R,3R,4aR,5R,7aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-5-phenyl-5,7a-dihydrofuro[3,4-b][1,4]dioxine-4a-carbothioate
CID 11349996
[(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
[(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate
CID 102237655

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,9R)-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,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one (CID 162416384) is (1S,5R,6S,9R)-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,9R)-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,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one is CC1(C)O[C@@H]2[C@H](CCOCc3ccccc3)CS[C@H]3SCCC(=O)[C@]32O1.
What is the InChIKey of (1S,5R,6S,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
The InChIKey is VGEHNIPSDFOAJB-DLVXIWMQSA-N. The full InChI is InChI=1S/C20H26O4S2/c1-19(2)23-17-15(8-10-22-12-14-6-4-3-5-7-14)13-26-18-20(17,24-19)16(21)9-11-25-18/h3-7,15,17-18H,8-13H2,1-2H3/t15-,17-,18-,20-/m1/s1.
What are the key properties of (1S,5R,6S,9R)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-one?
(1S,5R,6S,9R)-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 394.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,9R)-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 162416384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).