(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

C15H24O2 — CID 10466652

IUPAC(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
SMILESC/C=C/[C@@H]1C[C@H](O)[C@@H]2[C@@H](CO)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C15H24O2/c1-3-4-11-7-12-6-5-10(2)13(9-16)15(12)14(17)8-11/h3-6,10-17H,7-9H2,1-2H3/b4-3+/t10-,11-,12-,13-,14-,15-/m0/s1
InChIKeyXOEICZWQBQNFPS-MROCWANLSA-N
MW236.36 g/mol
LogP2.38
Rot. Bonds2

About (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol (PubChem CID 10466652) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
PubChem CID10466652
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Name(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol
SMILESC/C=C/[C@@H]1C[C@H](O)[C@@H]2[C@@H](CO)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C15H24O2/c1-3-4-11-7-12-6-5-10(2)13(9-16)15(12)14(17)8-11/h3-6,10-17H,7-9H2,1-2H3/b4-3+/t10-,11-,12-,13-,14-,15-/m0/s1
InChIKeyXOEICZWQBQNFPS-MROCWANLSA-N
XLogP2.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol with MolForge

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Related Compounds

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CID 24873746
1,1,4a-Trimethyl-5-(4,8,12-trimethyl-trideca-3,7,11-trienyl)-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-2-ol
CID 44314201
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(1S,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol
CID 11172467

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
The IUPAC name of (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol (CID 10466652) is (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol.
What is the SMILES notation for (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
The canonical SMILES for (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol is C/C=C/[C@@H]1C[C@H](O)[C@@H]2[C@@H](CO)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
The InChIKey is XOEICZWQBQNFPS-MROCWANLSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-4-11-7-12-6-5-10(2)13(9-16)15(12)14(17)8-11/h3-6,10-17H,7-9H2,1-2H3/b4-3+/t10-,11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol?
(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol has a molecular weight of 236.36 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol is sourced from PubChem (CID 10466652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).