methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate

C15H24O3 — CID 135037163

IUPACmethyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C(O)CC[C@@]2(C)CCC(C)(C)C[C@@H]12
InChIInChI=1S/C15H24O3/c1-14(2)7-8-15(3)6-5-11(16)12(10(15)9-14)13(17)18-4/h10,16H,5-9H2,1-4H3/t10-,15-/m0/s1
InChIKeyNAOFFZRAJDRHIU-BONVTDFDSA-N
MW252.35 g/mol
LogP3.60
Rot. Bonds1

About methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate

methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 135037163) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID135037163
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C(O)CC[C@@]2(C)CCC(C)(C)C[C@@H]12
InChIInChI=1S/C15H24O3/c1-14(2)7-8-15(3)6-5-11(16)12(10(15)9-14)13(17)18-4/h10,16H,5-9H2,1-4H3/t10-,15-/m0/s1
InChIKeyNAOFFZRAJDRHIU-BONVTDFDSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

(1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 23928101
(4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 101321350
Proversilin A
CID 57509385
Confertifoline
CID 435751
(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 14707717
(+)-Confertifolin
CID 442187
Clerodermic acid
CID 16745295
3-[[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one
CID 155522748
Futronolide
CID 12309998
Agathicacid 15-methylester
CID 14680349
(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-3-oxo-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-6-carboxylic acid
CID 21582649
(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-6-carboxylic acid
CID 21582650

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate (CID 135037163) is methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)C1=C(O)CC[C@@]2(C)CCC(C)(C)C[C@@H]12.
What is the InChIKey of methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is NAOFFZRAJDRHIU-BONVTDFDSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)7-8-15(3)6-5-11(16)12(10(15)9-14)13(17)18-4/h10,16H,5-9H2,1-4H3/t10-,15-/m0/s1.
What are the key properties of methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aR)-2-hydroxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 135037163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).