(3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione

C22H24O3S — CID 135033188

IUPAC(3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione
SMILESCC1=C[C@@H](O)C[C@H]2C3=C(Sc4ccccc4)C(=O)C[C@]3(C)CC(=O)[C@@]12C
InChIInChI=1S/C22H24O3S/c1-13-9-14(23)10-16-19-20(26-15-7-5-4-6-8-15)17(24)11-21(19,2)12-18(25)22(13,16)3/h4-9,14,16,23H,10-12H2,1-3H3/t14-,16+,21-,22+/m1/s1
InChIKeyCDJYSXLGMUGCAS-FVMLFMEYSA-N
MW368.50 g/mol
LogP4.32
Rot. Bonds2

About (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione

(3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione (PubChem CID 135033188) has the molecular formula C22H24O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione.

Molecular Properties

Compound Name(3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione
PubChem CID135033188
Molecular FormulaC22H24O3S
Molecular Weight368.50 g/mol
Exact Mass368.14
IUPAC Name(3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione
SMILESCC1=C[C@@H](O)C[C@H]2C3=C(Sc4ccccc4)C(=O)C[C@]3(C)CC(=O)[C@@]12C
InChIInChI=1S/C22H24O3S/c1-13-9-14(23)10-16-19-20(26-15-7-5-4-6-8-15)17(24)11-21(19,2)12-18(25)22(13,16)3/h4-9,14,16,23H,10-12H2,1-3H3/t14-,16+,21-,22+/m1/s1
InChIKeyCDJYSXLGMUGCAS-FVMLFMEYSA-N
XLogP4.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione?
The IUPAC name of (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione (CID 135033188) is (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione.
What is the SMILES notation for (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione?
The canonical SMILES for (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione is CC1=C[C@@H](O)C[C@H]2C3=C(Sc4ccccc4)C(=O)C[C@]3(C)CC(=O)[C@@]12C.
What is the InChIKey of (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione?
The InChIKey is CDJYSXLGMUGCAS-FVMLFMEYSA-N. The full InChI is InChI=1S/C22H24O3S/c1-13-9-14(23)10-16-19-20(26-15-7-5-4-6-8-15)17(24)11-21(19,2)12-18(25)22(13,16)3/h4-9,14,16,23H,10-12H2,1-3H3/t14-,16+,21-,22+/m1/s1.
What are the key properties of (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione?
(3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione has a molecular weight of 368.50 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,8S,9aR)-8-hydroxy-3a,5a,6-trimethyl-1-phenylsulfanyl-4,8,9,9a-tetrahydro-3H-cyclopenta[a]naphthalene-2,5-dione is sourced from PubChem (CID 135033188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).