(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one

C16H26O3 — CID 162817009

IUPAC(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
SMILESCC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)C2C(O)CC1
InChIInChI=1S/C16H26O3/c1-10(2)16(19)8-7-15(4)13(18)9-11(3)5-6-12(17)14(15)16/h9-10,12,14,17,19H,5-8H2,1-4H3/t12?,14?,15-,16-/m1/s1
InChIKeyYTAHOSKRQAPAOS-AHNOJICISA-N
MW266.38 g/mol
LogP2.46
Rot. Bonds1

About (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one

(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one (PubChem CID 162817009) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one.

Molecular Properties

Compound Name(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
PubChem CID162817009
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
SMILESCC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)C2C(O)CC1
InChIInChI=1S/C16H26O3/c1-10(2)16(19)8-7-15(4)13(18)9-11(3)5-6-12(17)14(15)16/h9-10,12,14,17,19H,5-8H2,1-4H3/t12?,14?,15-,16-/m1/s1
InChIKeyYTAHOSKRQAPAOS-AHNOJICISA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one with MolForge

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Related Compounds

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(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one
CID 10380343
(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate
CID 75059623
3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one
CID 85100807
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CID 162911618
(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one
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5,6-dihydroxy-3,6-dimethylcyclohex-2-en-1-one
CID 74326237
3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
CID 72751066
methyl 4-methyl-2-oxo-1-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 131859535
6-(1-hydroxyethyl)-3-methylcyclohex-2-en-1-one
CID 130037393
(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
CID 162983817

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one?
The IUPAC name of (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one (CID 162817009) is (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one.
What is the SMILES notation for (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one?
The canonical SMILES for (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one is CC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)C2C(O)CC1.
What is the InChIKey of (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one?
The InChIKey is YTAHOSKRQAPAOS-AHNOJICISA-N. The full InChI is InChI=1S/C16H26O3/c1-10(2)16(19)8-7-15(4)13(18)9-11(3)5-6-12(17)14(15)16/h9-10,12,14,17,19H,5-8H2,1-4H3/t12?,14?,15-,16-/m1/s1.
What are the key properties of (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one?
(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one has a molecular weight of 266.38 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one is sourced from PubChem (CID 162817009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).