(3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene

C13H20O — CID 134837450

IUPAC(3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene
SMILESC/C=C/[C@@]12C=C(OC)C[C@@H]1CCCC2
InChIInChI=1S/C13H20O/c1-3-7-13-8-5-4-6-11(13)9-12(10-13)14-2/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+/t11-,13+/m0/s1
InChIKeyQNGIWGUSWBKOMR-LXDSGBGESA-N
MW192.30 g/mol
LogP3.67
Rot. Bonds2

About (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene

(3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene (PubChem CID 134837450) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene.

Molecular Properties

Compound Name(3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene
PubChem CID134837450
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene
SMILESC/C=C/[C@@]12C=C(OC)C[C@@H]1CCCC2
InChIInChI=1S/C13H20O/c1-3-7-13-8-5-4-6-11(13)9-12(10-13)14-2/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+/t11-,13+/m0/s1
InChIKeyQNGIWGUSWBKOMR-LXDSGBGESA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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7-methoxy-1,1,2,3,3-pentamethyl-3a,4,5,7a-tetrahydro-2H-indene
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene?
The IUPAC name of (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene (CID 134837450) is (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene.
What is the SMILES notation for (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene?
The canonical SMILES for (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene is C/C=C/[C@@]12C=C(OC)C[C@@H]1CCCC2.
What is the InChIKey of (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene?
The InChIKey is QNGIWGUSWBKOMR-LXDSGBGESA-N. The full InChI is InChI=1S/C13H20O/c1-3-7-13-8-5-4-6-11(13)9-12(10-13)14-2/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+/t11-,13+/m0/s1.
What are the key properties of (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene?
(3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene has a molecular weight of 192.30 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-methoxy-3a-[(E)-prop-1-enyl]-1,4,5,6,7,7a-hexahydroindene is sourced from PubChem (CID 134837450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).