(3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

C16H26O — CID 171358820

IUPAC(3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESC=C(C)[C@@H]1CCC2=C[C@H](OC)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C16H26O/c1-11(2)13-6-7-14-9-15(17-5)8-12(3)16(14,4)10-13/h9,12-13,15H,1,6-8,10H2,2-5H3/t12-,13-,15-,16+/m1/s1
InChIKeyBAMKIAGPJFEFEX-XOUADPBQSA-N
MW234.38 g/mol
LogP4.35
Rot. Bonds2

About (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

(3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene (PubChem CID 171358820) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
PubChem CID171358820
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESC=C(C)[C@@H]1CCC2=C[C@H](OC)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C16H26O/c1-11(2)13-6-7-14-9-15(17-5)8-12(3)16(14,4)10-13/h9,12-13,15H,1,6-8,10H2,2-5H3/t12-,13-,15-,16+/m1/s1
InChIKeyBAMKIAGPJFEFEX-XOUADPBQSA-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'}

Analyze (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

beta-Nootkatol
CID 182645
2,3,4,4a,5,6,7,8-Octahydro-4,4a-dimethyl-6-(1-methylvinyl)-2-naphthol
CID 103814
2H-Pyran, 3,6-dihydro-4-methyl-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990786
alpha-Nootkatol
CID 9815881
2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-7-methoxy-1,1,5,5-tetramethyl-, (2S,4aR,7S)-
CID 71361377
2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-7-methoxy-1,1,5,5-tetramethyl-, (2S,4aR,7R)-
CID 89431593
Symroxane
CID 78062915
(+)-O-Methylkolavelool
CID 102335044
Dihydroedulan I
CID 91746670
Dihydroedulan II
CID 11030688
3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,5-dihydrofuran
CID 90676770
[1R,3S,6R]-1,3,7,7-Tetramethyl-2-oxabicyclo[4,4,0]dec-9-ene
CID 6428308

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The IUPAC name of (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene (CID 171358820) is (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The canonical SMILES for (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene is C=C(C)[C@@H]1CCC2=C[C@H](OC)C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The InChIKey is BAMKIAGPJFEFEX-XOUADPBQSA-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/h9,12-13,15H,1,6-8,10H2,2-5H3/t12-,13-,15-,16+/m1/s1.
What are the key properties of (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
(3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 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 (3R,4aS,5R,7R)-7-methoxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 171358820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).