(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol

C21H32O3 — CID 121369233

IUPAC(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(O)c3C[C@H]2C[C@@H]1O
InChIInChI=1S/C21H32O3/c1-2-3-4-7-16(22)9-10-17-18-11-14-6-5-8-20(23)19(14)12-15(18)13-21(17)24/h5-6,8,15-18,21-24H,2-4,7,9-13H2,1H3/t15-,16-,17+,18-,21-/m0/s1
InChIKeyUTGPMEMKMRVGNE-CURYNPBISA-N
MW332.48 g/mol
LogP3.83
Rot. Bonds7

About (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol

(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol (PubChem CID 121369233) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol.

Molecular Properties

Compound Name(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
PubChem CID121369233
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(O)c3C[C@H]2C[C@@H]1O
InChIInChI=1S/C21H32O3/c1-2-3-4-7-16(22)9-10-17-18-11-14-6-5-8-20(23)19(14)12-15(18)13-21(17)24/h5-6,8,15-18,21-24H,2-4,7,9-13H2,1H3/t15-,16-,17+,18-,21-/m0/s1
InChIKeyUTGPMEMKMRVGNE-CURYNPBISA-N
XLogP3.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol?
The IUPAC name of (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol (CID 121369233) is (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol.
What is the SMILES notation for (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol?
The canonical SMILES for (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(O)c3C[C@H]2C[C@@H]1O.
What is the InChIKey of (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol?
The InChIKey is UTGPMEMKMRVGNE-CURYNPBISA-N. The full InChI is InChI=1S/C21H32O3/c1-2-3-4-7-16(22)9-10-17-18-11-14-6-5-8-20(23)19(14)12-15(18)13-21(17)24/h5-6,8,15-18,21-24H,2-4,7,9-13H2,1H3/t15-,16-,17+,18-,21-/m0/s1.
What are the key properties of (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol?
(1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol has a molecular weight of 332.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol is sourced from PubChem (CID 121369233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).