methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate

C16H24O3 — CID 162860675

IUPACmethyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=C(C)CC[C@H]2[C@H](C)CO)CC1
InChIInChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,11,14-15,17H,4-7,9H2,1-3H3/t11-,14+,15+/m1/s1
InChIKeyXRCMEOXEWNTAPL-UGFHNGPFSA-N
MW264.36 g/mol
LogP2.85
Rot. Bonds3

About methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate

methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 162860675) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID162860675
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=C(C)CC[C@H]2[C@H](C)CO)CC1
InChIInChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,11,14-15,17H,4-7,9H2,1-3H3/t11-,14+,15+/m1/s1
InChIKeyXRCMEOXEWNTAPL-UGFHNGPFSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 38351673
methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162957860
2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 154790564
(2R)-2-[(4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 171319726
methyl 3-tert-butylcyclopentene-1-carboxylate
CID 15330595
(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid
CID 10537228
methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
CID 71108999
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971045
(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid
CID 14216828
methyl 4-methyl-3-oxocyclohexene-1-carboxylate
CID 12943252
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
methyl 3-methylcyclohexa-1,3-diene-1-carboxylate
CID 12533909

Frequently Asked Questions

What is the IUPAC name of methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 162860675) is methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is COC(=O)C1=C[C@H]2C(=C(C)CC[C@H]2[C@H](C)CO)CC1.
What is the InChIKey of methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is XRCMEOXEWNTAPL-UGFHNGPFSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-4-6-14(11(2)9-17)15-8-12(16(18)19-3)5-7-13(10)15/h8,11,14-15,17H,4-7,9H2,1-3H3/t11-,14+,15+/m1/s1.
What are the key properties of methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,8aS)-8-[(2S)-1-hydroxypropan-2-yl]-5-methyl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 162860675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).