(9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one

C20H24O2 — CID 636645

IUPAC(9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one
SMILESC=C(C)[C@@H]1CCc2c(C)ccc3c2[C@]1(O)C(=O)C(C(C)C)=C3
InChIInChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17-,20-/m0/s1
InChIKeyDLCPEPBEODTUSV-PXNSSMCTSA-N
MW296.41 g/mol
LogP3.94
Rot. Bonds2

About (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one

(9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one (PubChem CID 636645) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one.

Molecular Properties

Compound Name(9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one
PubChem CID636645
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one
SMILESC=C(C)[C@@H]1CCc2c(C)ccc3c2[C@]1(O)C(=O)C(C(C)C)=C3
InChIInChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17-,20-/m0/s1
InChIKeyDLCPEPBEODTUSV-PXNSSMCTSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 82146
Arotinoid acid
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Bms-181156
CID 445576
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15-Hydroxydehydroabietic Acid
CID 14487943
4-Hydroxysaprothoquinone
CID 5325817
(Z)-4-(2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid
CID 5354022
Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-
CID 6439770
2-(4-(1,1-Dimethylethyl)cyclohexyl)-3-hydroxy-1,4-naphthalenedione
CID 146797
Nsc2035
CID 219996
Mls003373803
CID 348957
Sclareapinone
CID 10381845

Frequently Asked Questions

What is the IUPAC name of (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one?
The IUPAC name of (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one (CID 636645) is (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one.
What is the SMILES notation for (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one?
The canonical SMILES for (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one is C=C(C)[C@@H]1CCc2c(C)ccc3c2[C@]1(O)C(=O)C(C(C)C)=C3.
What is the InChIKey of (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one?
The InChIKey is DLCPEPBEODTUSV-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17-,20-/m0/s1.
What are the key properties of (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one?
(9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one has a molecular weight of 296.41 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one is sourced from PubChem (CID 636645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).