(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C16H22O4S — CID 25108429

IUPAC(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCc1ccc(S[C@@H]2O[C@@H](C)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C16H22O4S/c1-9-5-7-11(8-6-9)21-15-14-13(12(17)10(2)18-15)19-16(3,4)20-14/h5-8,10,12-15,17H,1-4H3/t10-,12-,13+,14+,15-/m0/s1
InChIKeyPNBWYCHINJWQQT-MQFWEAQZSA-N
MW310.42 g/mol
LogP2.71
Rot. Bonds2

About (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 25108429) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID25108429
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCc1ccc(S[C@@H]2O[C@@H](C)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C16H22O4S/c1-9-5-7-11(8-6-9)21-15-14-13(12(17)10(2)18-15)19-16(3,4)20-14/h5-8,10,12-15,17H,1-4H3/t10-,12-,13+,14+,15-/m0/s1
InChIKeyPNBWYCHINJWQQT-MQFWEAQZSA-N
XLogP2.71
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 25108429) is (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is Cc1ccc(S[C@@H]2O[C@@H](C)[C@H](O)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is PNBWYCHINJWQQT-MQFWEAQZSA-N. The full InChI is InChI=1S/C16H22O4S/c1-9-5-7-11(8-6-9)21-15-14-13(12(17)10(2)18-15)19-16(3,4)20-14/h5-8,10,12-15,17H,1-4H3/t10-,12-,13+,14+,15-/m0/s1.
What are the key properties of (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 310.42 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 25108429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).