(3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one

C19H28O4 — CID 10615665

IUPAC(3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C3=CCCC[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C19H28O4/c1-11(2)22-15-16(20)18(5)10-13-8-6-7-9-14(13)19(18,21)17(15)23-12(3)4/h9,11-13,21H,6-8,10H2,1-5H3/t13-,18+,19+/m1/s1
InChIKeyGBROHCSRKSMIRY-VMDGZTHMSA-N
MW320.43 g/mol
LogP3.50
Rot. Bonds4

About (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one

(3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one (PubChem CID 10615665) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one.

Molecular Properties

Compound Name(3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one
PubChem CID10615665
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C3=CCCC[C@@H]3C[C@@]2(C)C1=O
InChIInChI=1S/C19H28O4/c1-11(2)22-15-16(20)18(5)10-13-8-6-7-9-14(13)19(18,21)17(15)23-12(3)4/h9,11-13,21H,6-8,10H2,1-5H3/t13-,18+,19+/m1/s1
InChIKeyGBROHCSRKSMIRY-VMDGZTHMSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one?
The IUPAC name of (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one (CID 10615665) is (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one.
What is the SMILES notation for (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one?
The canonical SMILES for (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one is CC(C)OC1=C(OC(C)C)[C@@]2(O)C3=CCCC[C@@H]3C[C@@]2(C)C1=O.
What is the InChIKey of (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one?
The InChIKey is GBROHCSRKSMIRY-VMDGZTHMSA-N. The full InChI is InChI=1S/C19H28O4/c1-11(2)22-15-16(20)18(5)10-13-8-6-7-9-14(13)19(18,21)17(15)23-12(3)4/h9,11-13,21H,6-8,10H2,1-5H3/t13-,18+,19+/m1/s1.
What are the key properties of (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one?
(3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one has a molecular weight of 320.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,8bR)-8b-hydroxy-3a-methyl-1,2-di(propan-2-yloxy)-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one is sourced from PubChem (CID 10615665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).