(3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene

C16H26O — CID 91747514

IUPAC(3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene
SMILESC=C1C2CC(C(C)C)=CC[C@]2(C)CC[C@@H]1OC
InChIInChI=1S/C16H26O/c1-11(2)13-6-8-16(4)9-7-15(17-5)12(3)14(16)10-13/h6,11,14-15H,3,7-10H2,1-2,4-5H3/t14?,15-,16+/m0/s1
InChIKeyLCGAORDNTFSGFT-MERJSTESSA-N
MW234.38 g/mol
LogP4.35
Rot. Bonds2

About (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene

(3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene (PubChem CID 91747514) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene.

Molecular Properties

Compound Name(3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene
PubChem CID91747514
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene
SMILESC=C1C2CC(C(C)C)=CC[C@]2(C)CC[C@@H]1OC
InChIInChI=1S/C16H26O/c1-11(2)13-6-8-16(4)9-7-15(17-5)12(3)14(16)10-13/h6,11,14-15H,3,7-10H2,1-2,4-5H3/t14?,15-,16+/m0/s1
InChIKeyLCGAORDNTFSGFT-MERJSTESSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.35
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 (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene?
The IUPAC name of (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene (CID 91747514) is (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene.
What is the SMILES notation for (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene?
The canonical SMILES for (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene is C=C1C2CC(C(C)C)=CC[C@]2(C)CC[C@@H]1OC.
What is the InChIKey of (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene?
The InChIKey is LCGAORDNTFSGFT-MERJSTESSA-N. The full InChI is InChI=1S/C16H26O/c1-11(2)13-6-8-16(4)9-7-15(17-5)12(3)14(16)10-13/h6,11,14-15H,3,7-10H2,1-2,4-5H3/t14?,15-,16+/m0/s1.
What are the key properties of (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene?
(3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene has a molecular weight of 234.38 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methoxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene is sourced from PubChem (CID 91747514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).