1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C18H32O2 — CID 141034315

IUPAC1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCCC[C@H](C)C[C@@H](O)/C=C/C1C(O)CC2CCCC21
InChIInChI=1S/C18H32O2/c1-3-4-6-13(2)11-15(19)9-10-17-16-8-5-7-14(16)12-18(17)20/h9-10,13-20H,3-8,11-12H2,1-2H3/b10-9+/t13-,14?,15-,16?,17?,18?/m0/s1
InChIKeyZDKDNRXRKXCNHB-OCYXAJTPSA-N
MW280.45 g/mol
LogP3.92
Rot. Bonds7

About 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 141034315) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID141034315
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCCC[C@H](C)C[C@@H](O)/C=C/C1C(O)CC2CCCC21
InChIInChI=1S/C18H32O2/c1-3-4-6-13(2)11-15(19)9-10-17-16-8-5-7-14(16)12-18(17)20/h9-10,13-20H,3-8,11-12H2,1-2H3/b10-9+/t13-,14?,15-,16?,17?,18?/m0/s1
InChIKeyZDKDNRXRKXCNHB-OCYXAJTPSA-N
XLogP3.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3aS,6aS)-1-(4-hydroxy-5-methyloct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 57233010
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759065
5-[5-hydroxy-6-(3-hydroxy-5-methylnon-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 73081444
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 5311245
(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91290407
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90830588
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 21038434
(2R,3R,3aS,6aS)-5-[6-(dimethylamino)hex-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90710862
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 57117997
methyl 5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 70575163
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 91411122
(2R,3R,3aS,6aS)-5-[5-(2-hydroxyethylamino)pentyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90846116

Frequently Asked Questions

What is the IUPAC name of 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 141034315) is 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CCCC[C@H](C)C[C@@H](O)/C=C/C1C(O)CC2CCCC21.
What is the InChIKey of 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is ZDKDNRXRKXCNHB-OCYXAJTPSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-6-13(2)11-15(19)9-10-17-16-8-5-7-14(16)12-18(17)20/h9-10,13-20H,3-8,11-12H2,1-2H3/b10-9+/t13-,14?,15-,16?,17?,18?/m0/s1.
What are the key properties of 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 280.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 141034315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).