(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

C20H34O4 — CID 102372382

IUPAC(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
SMILESC[C@H](CCO)CC[C@@H]1C(C(=O)O)=CC[C@H]2C(C)(C)[C@H](O)CC[C@@]12C
InChIInChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(18(23)24)6-8-16-19(2,3)17(22)9-11-20(15,16)4/h6,13,15-17,21-22H,5,7-12H2,1-4H3,(H,23,24)/t13-,15+,16-,17+,20-/m0/s1
InChIKeyXEDCLIOKVSOTJJ-IQMMLEMLSA-N
MW338.49 g/mol
LogP3.62
Rot. Bonds6

About (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

(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 (PubChem CID 102372382) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102372382
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(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
SMILESC[C@H](CCO)CC[C@@H]1C(C(=O)O)=CC[C@H]2C(C)(C)[C@H](O)CC[C@@]12C
InChIInChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(18(23)24)6-8-16-19(2,3)17(22)9-11-20(15,16)4/h6,13,15-17,21-22H,5,7-12H2,1-4H3,(H,23,24)/t13-,15+,16-,17+,20-/m0/s1
InChIKeyXEDCLIOKVSOTJJ-IQMMLEMLSA-N
XLogP3.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
methyl 5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 23983742
[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate
CID 100914075
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
(4aS,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CID 162998371
(2S,4aS,5R,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 135066668
(4aS,8S,8aS)-8-[(3S)-5-hydroxy-3-methylpentyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol
CID 68523233
(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
(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
CID 72751362
(3R)-5-[(1S,4aR,6S,7R,8aR)-6,7-dihydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 163012621
(2S,4aR,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 163092020
[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate
CID 162876763

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCO)CC[C@@H]1C(C(=O)O)=CC[C@H]2C(C)(C)[C@H](O)CC[C@@]12C.
What is the InChIKey of (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?
The InChIKey is XEDCLIOKVSOTJJ-IQMMLEMLSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(18(23)24)6-8-16-19(2,3)17(22)9-11-20(15,16)4/h6,13,15-17,21-22H,5,7-12H2,1-4H3,(H,23,24)/t13-,15+,16-,17+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 338.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102372382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).