4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid

C29H40O7SSi — CID 20739061

IUPAC4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](SCCCC(=O)O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C29H40O7SSi/c1-28(2,3)38(20-13-8-6-9-14-20,21-15-10-7-11-16-21)33-19-22-25-26(36-29(4,5)35-25)24(32)27(34-22)37-18-12-17-23(30)31/h6-11,13-16,22,24-27,32H,12,17-19H2,1-5H3,(H,30,31)/t22-,24-,25+,26-,27+/m1/s1
InChIKeyJMHSJIBDHRDXES-INFWBLCHSA-N
MW560.79 g/mol
LogP3.77
Rot. Bonds10

About 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid

4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid (PubChem CID 20739061) has the molecular formula C29H40O7SSi and a molecular weight of 560.79 g/mol. Its IUPAC name is 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid
PubChem CID20739061
Molecular FormulaC29H40O7SSi
Molecular Weight560.79 g/mol
Exact Mass560.23
IUPAC Name4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H](SCCCC(=O)O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C29H40O7SSi/c1-28(2,3)38(20-13-8-6-9-14-20,21-15-10-7-11-16-21)33-19-22-25-26(36-29(4,5)35-25)24(32)27(34-22)37-18-12-17-23(30)31/h6-11,13-16,22,24-27,32H,12,17-19H2,1-5H3,(H,30,31)/t22-,24-,25+,26-,27+/m1/s1
InChIKeyJMHSJIBDHRDXES-INFWBLCHSA-N
XLogP3.77
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.79
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid (CID 20739061) is 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid is CC1(C)O[C@@H]2[C@@H](O)[C@H](SCCCC(=O)O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1.
What is the InChIKey of 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid?
The InChIKey is JMHSJIBDHRDXES-INFWBLCHSA-N. The full InChI is InChI=1S/C29H40O7SSi/c1-28(2,3)38(20-13-8-6-9-14-20,21-15-10-7-11-16-21)33-19-22-25-26(36-29(4,5)35-25)24(32)27(34-22)37-18-12-17-23(30)31/h6-11,13-16,22,24-27,32H,12,17-19H2,1-5H3,(H,30,31)/t22-,24-,25+,26-,27+/m1/s1.
What are the key properties of 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid?
4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid has a molecular weight of 560.79 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 20739061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).