(3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one

C33H34O7S — CID 101249013

IUPAC(3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one
SMILESC[C@@H]1CC2=C(S[C@@H]3[C@H](O2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]3OCc2ccccc2)C(=O)O1
InChIInChI=1S/C33H34O7S/c1-22-17-26-30(32(34)38-22)41-31-29(37-20-25-15-9-4-10-16-25)28(36-19-24-13-7-3-8-14-24)27(40-33(31)39-26)21-35-18-23-11-5-2-6-12-23/h2-16,22,27-29,31,33H,17-21H2,1H3/t22-,27-,28-,29-,31+,33-/m1/s1
InChIKeyXFVQGEZFZVOQPS-DBQKTCBASA-N
MW574.70 g/mol
LogP5.78
Rot. Bonds10

About (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one

(3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one (PubChem CID 101249013) has the molecular formula C33H34O7S and a molecular weight of 574.70 g/mol. Its IUPAC name is (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one.

Molecular Properties

Compound Name(3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one
PubChem CID101249013
Molecular FormulaC33H34O7S
Molecular Weight574.70 g/mol
Exact Mass574.20
IUPAC Name(3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one
SMILESC[C@@H]1CC2=C(S[C@@H]3[C@H](O2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]3OCc2ccccc2)C(=O)O1
InChIInChI=1S/C33H34O7S/c1-22-17-26-30(32(34)38-22)41-31-29(37-20-25-15-9-4-10-16-25)28(36-19-24-13-7-3-8-14-24)27(40-33(31)39-26)21-35-18-23-11-5-2-6-12-23/h2-16,22,27-29,31,33H,17-21H2,1H3/t22-,27-,28-,29-,31+,33-/m1/s1
InChIKeyXFVQGEZFZVOQPS-DBQKTCBASA-N
XLogP5.78
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one with MolForge

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Related Compounds

(1S,9S,11R,12R,13S)-12,13-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-5,8,10-trioxa-2-thiatricyclo[7.4.0.03,7]tridec-3(7)-en-4-one
CID 101249014
[(3R,5S,6S,7R,8R,13R,14S)-11-oxo-6,7,14-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-13-yl]methyl 2,2-dimethylpropanoate
CID 101265063
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(2R,4S,5S)-2-chloro-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90859316
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(3S,4R,5R)-3-fluoro-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 130316791
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
6-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-ol
CID 137482941

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one?
The IUPAC name of (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one (CID 101249013) is (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one.
What is the SMILES notation for (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one?
The canonical SMILES for (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one is C[C@@H]1CC2=C(S[C@@H]3[C@H](O2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]3OCc2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one?
The InChIKey is XFVQGEZFZVOQPS-DBQKTCBASA-N. The full InChI is InChI=1S/C33H34O7S/c1-22-17-26-30(32(34)38-22)41-31-29(37-20-25-15-9-4-10-16-25)28(36-19-24-13-7-3-8-14-24)27(40-33(31)39-26)21-35-18-23-11-5-2-6-12-23/h2-16,22,27-29,31,33H,17-21H2,1H3/t22-,27-,28-,29-,31+,33-/m1/s1.
What are the key properties of (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one?
(3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one has a molecular weight of 574.70 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,7R,8S,13R)-13-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,12-trioxa-9-thiatricyclo[8.4.0.03,8]tetradec-1(10)-en-11-one is sourced from PubChem (CID 101249013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).