(1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid

C20H32O4 — CID 132916746

IUPAC(1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
SMILESCC(C)C(=O)CC[C@@H]1C(C(=O)O)=CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C
InChIInChI=1S/C20H32O4/c1-13(2)16(22)8-7-15-14(18(23)24)6-9-17-19(3,12-21)10-5-11-20(15,17)4/h6,13,15,17,21H,5,7-12H2,1-4H3,(H,23,24)/t15-,17-,19-,20+/m1/s1
InChIKeyZSCLKZZESQMFRD-QOJCHSLYSA-N
MW336.47 g/mol
LogP3.83
Rot. Bonds6

About (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid

(1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid (PubChem CID 132916746) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
PubChem CID132916746
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
SMILESCC(C)C(=O)CC[C@@H]1C(C(=O)O)=CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C
InChIInChI=1S/C20H32O4/c1-13(2)16(22)8-7-15-14(18(23)24)6-9-17-19(3,12-21)10-5-11-20(15,17)4/h6,13,15,17,21H,5,7-12H2,1-4H3,(H,23,24)/t15-,17-,19-,20+/m1/s1
InChIKeyZSCLKZZESQMFRD-QOJCHSLYSA-N
XLogP3.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid with MolForge

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Related Compounds

5-[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 85317777
(1S,6R,8aR)-6-hydroxy-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 15541007
(1S,4aR,6R,8aR)-6-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 102372382
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 163058690
(1S,8aS)-1-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 50908573
(1R,4aS,8aS)-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 100958597
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162666274
methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 162957806
(3S)-5-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 101289597
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid?
The IUPAC name of (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid (CID 132916746) is (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid is CC(C)C(=O)CC[C@@H]1C(C(=O)O)=CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C.
What is the InChIKey of (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid?
The InChIKey is ZSCLKZZESQMFRD-QOJCHSLYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)16(22)8-7-15-14(18(23)24)6-9-17-19(3,12-21)10-5-11-20(15,17)4/h6,13,15,17,21H,5,7-12H2,1-4H3,(H,23,24)/t15-,17-,19-,20+/m1/s1.
What are the key properties of (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid?
(1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid has a molecular weight of 336.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 132916746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).