methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate

C16H24O2 — CID 162875906

IUPACmethyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
SMILESC=C(C)[C@H]1CC[C@@]2(C)CCC=C(C(=O)OC)[C@H]2C1
InChIInChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h6,12,14H,1,5,7-10H2,2-4H3/t12-,14+,16+/m0/s1
InChIKeyIWKUFNFEQJRATO-JGGQBBKZSA-N
MW248.37 g/mol
LogP3.88
Rot. Bonds2

About methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate

methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate (PubChem CID 162875906) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
PubChem CID162875906
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
SMILESC=C(C)[C@H]1CC[C@@]2(C)CCC=C(C(=O)OC)[C@H]2C1
InChIInChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h6,12,14H,1,5,7-10H2,2-4H3/t12-,14+,16+/m0/s1
InChIKeyIWKUFNFEQJRATO-JGGQBBKZSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14706940
7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde
CID 163068555
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
8-bromo-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 163114558
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
CID 164910073
methyl 2-[(2R,4aR,8aR)-8-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 162894637
(3R,4aR,8aR)-5,8a-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 71569019
methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436
ethyl (2E,4E)-5-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]hexa-2,4-dienoate
CID 154708802
(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10944021

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate (CID 162875906) is methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate is C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C(=O)OC)[C@H]2C1.
What is the InChIKey of methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate?
The InChIKey is IWKUFNFEQJRATO-JGGQBBKZSA-N. The full InChI is InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h6,12,14H,1,5,7-10H2,2-4H3/t12-,14+,16+/m0/s1.
What are the key properties of methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate?
methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,7S,8aS)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate is sourced from PubChem (CID 162875906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).