(1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene

C16H26O — CID 91747511

IUPAC(1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene
SMILESCO[C@@H]1C=C2CCC(=C(C)C)C[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C16H26O/c1-11(2)13-6-7-14-9-15(17-5)8-12(3)16(14,4)10-13/h9,12,15H,6-8,10H2,1-5H3/t12-,15-,16+/m0/s1
InChIKeyBIPWPPDODKZLJM-VBNZEHGJSA-N
MW234.38 g/mol
LogP4.49
Rot. Bonds1

About (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene

(1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene (PubChem CID 91747511) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene.

Molecular Properties

Compound Name(1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene
PubChem CID91747511
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene
SMILESCO[C@@H]1C=C2CCC(=C(C)C)C[C@]2(C)[C@@H](C)C1
InChIInChI=1S/C16H26O/c1-11(2)13-6-7-14-9-15(17-5)8-12(3)16(14,4)10-13/h9,12,15H,6-8,10H2,1-5H3/t12-,15-,16+/m0/s1
InChIKeyBIPWPPDODKZLJM-VBNZEHGJSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene?
The IUPAC name of (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene (CID 91747511) is (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene.
What is the SMILES notation for (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene?
The canonical SMILES for (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene is CO[C@@H]1C=C2CCC(=C(C)C)C[C@]2(C)[C@@H](C)C1.
What is the InChIKey of (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene?
The InChIKey is BIPWPPDODKZLJM-VBNZEHGJSA-N. The full InChI is InChI=1S/C16H26O/c1-11(2)13-6-7-14-9-15(17-5)8-12(3)16(14,4)10-13/h9,12,15H,6-8,10H2,1-5H3/t12-,15-,16+/m0/s1.
What are the key properties of (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene?
(1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene has a molecular weight of 234.38 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8aR)-3-methoxy-1,8a-dimethyl-7-propan-2-ylidene-1,2,3,5,6,8-hexahydronaphthalene is sourced from PubChem (CID 91747511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).