(2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione

C18H22O3 — CID 10803134

IUPAC(2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione
SMILESCC1(C)CC(=O)C[C@@]2(C)[C@H](c3ccccc3)[C@@H](O)C(=O)[C@@H]12
InChIInChI=1S/C18H22O3/c1-17(2)9-12(19)10-18(3)13(11-7-5-4-6-8-11)14(20)15(21)16(17)18/h4-8,13-14,16,20H,9-10H2,1-3H3/t13-,14-,16+,18+/m1/s1
InChIKeyDDAIGNVKZXPFNQ-DEICHXMPSA-N
MW286.37 g/mol
LogP2.73
Rot. Bonds1

About (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione

(2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione (PubChem CID 10803134) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione.

Molecular Properties

Compound Name(2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione
PubChem CID10803134
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione
SMILESCC1(C)CC(=O)C[C@@]2(C)[C@H](c3ccccc3)[C@@H](O)C(=O)[C@@H]12
InChIInChI=1S/C18H22O3/c1-17(2)9-12(19)10-18(3)13(11-7-5-4-6-8-11)14(20)15(21)16(17)18/h4-8,13-14,16,20H,9-10H2,1-3H3/t13-,14-,16+,18+/m1/s1
InChIKeyDDAIGNVKZXPFNQ-DEICHXMPSA-N
XLogP2.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione with MolForge

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Related Compounds

Spiro[cyclohexane-1,2'-[2H]inden]-4-one, 1',3'-dihydro-1'-hydroxy-
CID 380764
Phomosterol A
CID 156582846
2-Hydroxy-3,3-dimethyl-1-indanone
CID 15090452
Spiro[cyclohexane-1,2'-[2H]inden]-4-one, 1',3'-dihydro-3'-hydroxy-1',1'-dimethyl-
CID 380763
1-[(3S,3aS,5aR,9aR,9bS)-7-[(2S)-2-hydroxyhexyl]-3a-methyl-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-3-(4-fluorophenyl)propan-1-one
CID 155415601
(1R,3aR,4S,7aR)-4-benzyl-1-hydroxy-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 71696963
2-Hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
CID 102142693
(6R,7S)-1-hydroxy-8-oxo-7-phenylbicyclo[3.2.1]octane-6-carbaldehyde
CID 134859797
(1S,3aR,7aS)-1-hydroxy-3a,7,7-trimethyl-3-phenyl-1,4,6,7a-tetrahydroinden-5-one
CID 10539988
(3S,3aS,7aS)-7a-hydroxy-3a-methyl-3-phenyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11851208
9-Hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
CID 14383701
2-Hydroxy-4,4-diphenylcyclopentan-1-one
CID 14688426

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione?
The IUPAC name of (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione (CID 10803134) is (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione.
What is the SMILES notation for (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione?
The canonical SMILES for (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione is CC1(C)CC(=O)C[C@@]2(C)[C@H](c3ccccc3)[C@@H](O)C(=O)[C@@H]12.
What is the InChIKey of (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione?
The InChIKey is DDAIGNVKZXPFNQ-DEICHXMPSA-N. The full InChI is InChI=1S/C18H22O3/c1-17(2)9-12(19)10-18(3)13(11-7-5-4-6-8-11)14(20)15(21)16(17)18/h4-8,13-14,16,20H,9-10H2,1-3H3/t13-,14-,16+,18+/m1/s1.
What are the key properties of (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione?
(2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione has a molecular weight of 286.37 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,7aS)-2-hydroxy-3a,7,7-trimethyl-3-phenyl-3,4,6,7a-tetrahydro-2H-indene-1,5-dione is sourced from PubChem (CID 10803134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).