(1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol

C18H30O3 — CID 71194877

IUPAC(1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol
SMILESCCCCO[C@H]1CC[C@@H]2[C@H]1C1CC(C)=CC[C@@]1(CO)[C@H]2O
InChIInChI=1S/C18H30O3/c1-3-4-9-21-15-6-5-13-16(15)14-10-12(2)7-8-18(14,11-19)17(13)20/h7,13-17,19-20H,3-6,8-11H2,1-2H3/t13-,14?,15+,16+,17+,18+/m1/s1
InChIKeyWLRPXZOWVHCVMJ-UAINQKQTSA-N
MW294.44 g/mol
LogP2.91
Rot. Bonds5

About (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol

(1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol (PubChem CID 71194877) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol.

Molecular Properties

Compound Name(1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol
PubChem CID71194877
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol
SMILESCCCCO[C@H]1CC[C@@H]2[C@H]1C1CC(C)=CC[C@@]1(CO)[C@H]2O
InChIInChI=1S/C18H30O3/c1-3-4-9-21-15-6-5-13-16(15)14-10-12(2)7-8-18(14,11-19)17(13)20/h7,13-17,19-20H,3-6,8-11H2,1-2H3/t13-,14?,15+,16+,17+,18+/m1/s1
InChIKeyWLRPXZOWVHCVMJ-UAINQKQTSA-N
XLogP2.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol?
The IUPAC name of (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol (CID 71194877) is (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol.
What is the SMILES notation for (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol?
The canonical SMILES for (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol is CCCCO[C@H]1CC[C@@H]2[C@H]1C1CC(C)=CC[C@@]1(CO)[C@H]2O.
What is the InChIKey of (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol?
The InChIKey is WLRPXZOWVHCVMJ-UAINQKQTSA-N. The full InChI is InChI=1S/C18H30O3/c1-3-4-9-21-15-6-5-13-16(15)14-10-12(2)7-8-18(14,11-19)17(13)20/h7,13-17,19-20H,3-6,8-11H2,1-2H3/t13-,14?,15+,16+,17+,18+/m1/s1.
What are the key properties of (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol?
(1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol has a molecular weight of 294.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,4aR,8bR)-1-butoxy-4a-(hydroxymethyl)-7-methyl-2,3,3a,4,5,8,8a,8b-octahydro-1H-cyclopenta[a]inden-4-ol is sourced from PubChem (CID 71194877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).