(3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione

C22H26O4S — CID 135033242

IUPAC(3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione
SMILESCC1=C[C@@H](O)C[C@H]2C(=O)[C@](C)(CC(=O)CSc3ccccc3)CC(=O)[C@@]12C
InChIInChI=1S/C22H26O4S/c1-14-9-15(23)10-18-20(26)21(2,12-19(25)22(14,18)3)11-16(24)13-27-17-7-5-4-6-8-17/h4-9,15,18,23H,10-13H2,1-3H3/t15-,18+,21-,22+/m1/s1
InChIKeyFCZGTEXORXLYTG-AOWNQLHBSA-N
MW386.51 g/mol
LogP3.62
Rot. Bonds5

About (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione

(3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione (PubChem CID 135033242) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione
PubChem CID135033242
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name(3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione
SMILESCC1=C[C@@H](O)C[C@H]2C(=O)[C@](C)(CC(=O)CSc3ccccc3)CC(=O)[C@@]12C
InChIInChI=1S/C22H26O4S/c1-14-9-15(23)10-18-20(26)21(2,12-19(25)22(14,18)3)11-16(24)13-27-17-7-5-4-6-8-17/h4-9,15,18,23H,10-13H2,1-3H3/t15-,18+,21-,22+/m1/s1
InChIKeyFCZGTEXORXLYTG-AOWNQLHBSA-N
XLogP3.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione?
The IUPAC name of (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione (CID 135033242) is (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione is CC1=C[C@@H](O)C[C@H]2C(=O)[C@](C)(CC(=O)CSc3ccccc3)CC(=O)[C@@]12C.
What is the InChIKey of (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione?
The InChIKey is FCZGTEXORXLYTG-AOWNQLHBSA-N. The full InChI is InChI=1S/C22H26O4S/c1-14-9-15(23)10-18-20(26)21(2,12-19(25)22(14,18)3)11-16(24)13-27-17-7-5-4-6-8-17/h4-9,15,18,23H,10-13H2,1-3H3/t15-,18+,21-,22+/m1/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione?
(3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione has a molecular weight of 386.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-hydroxy-3,8,8a-trimethyl-3-(2-oxo-3-phenylsulfanylpropyl)-2,4a,5,6-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 135033242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).