(3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde

C20H30O3 — CID 11301595

IUPAC(3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde
SMILESCC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)C[C@](C)(C=O)[C@H](O)C[C@@H]3[C@@H]12
InChIInChI=1S/C20H30O3/c1-12(2)13-8-16(23)20(5)7-6-18(3)10-19(4,11-21)15(22)9-14(18)17(13)20/h8,11-12,14-15,17,22H,6-7,9-10H2,1-5H3/t14-,15-,17-,18+,19-,20-/m1/s1
InChIKeyXPTDUTXVECNVDH-BRGLROSXSA-N
MW318.46 g/mol
LogP3.55
Rot. Bonds2

About (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde

(3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde (PubChem CID 11301595) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde.

Molecular Properties

Compound Name(3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde
PubChem CID11301595
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde
SMILESCC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)C[C@](C)(C=O)[C@H](O)C[C@@H]3[C@@H]12
InChIInChI=1S/C20H30O3/c1-12(2)13-8-16(23)20(5)7-6-18(3)10-19(4,11-21)15(22)9-14(18)17(13)20/h8,11-12,14-15,17,22H,6-7,9-10H2,1-5H3/t14-,15-,17-,18+,19-,20-/m1/s1
InChIKeyXPTDUTXVECNVDH-BRGLROSXSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde?
The IUPAC name of (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde (CID 11301595) is (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde.
What is the SMILES notation for (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde?
The canonical SMILES for (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde is CC(C)C1=CC(=O)[C@@]2(C)CC[C@@]3(C)C[C@](C)(C=O)[C@H](O)C[C@@H]3[C@@H]12.
What is the InChIKey of (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde?
The InChIKey is XPTDUTXVECNVDH-BRGLROSXSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)13-8-16(23)20(5)7-6-18(3)10-19(4,11-21)15(22)9-14(18)17(13)20/h8,11-12,14-15,17,22H,6-7,9-10H2,1-5H3/t14-,15-,17-,18+,19-,20-/m1/s1.
What are the key properties of (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde?
(3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,7S,8R,9aR,9bS)-8-hydroxy-3a,5a,7-trimethyl-3-oxo-1-propan-2-yl-5,6,8,9,9a,9b-hexahydro-4H-cyclopenta[a]naphthalene-7-carbaldehyde is sourced from PubChem (CID 11301595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).