(1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C16H24O5 — CID 163091945

IUPAC(1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1[C@@H](O)C[C@@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C16H24O5/c1-9-10(7-13(18)19)15(2)5-4-6-16(3,14(20)21)12(15)8-11(9)17/h10-12,17H,1,4-8H2,2-3H3,(H,18,19)(H,20,21)/t10-,11-,12+,15-,16-/m0/s1
InChIKeyZVBBGMJUCZRFPO-LZPUHMRESA-N
MW296.36 g/mol
LogP2.30
Rot. Bonds3

About (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 163091945) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID163091945
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1[C@@H](O)C[C@@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C16H24O5/c1-9-10(7-13(18)19)15(2)5-4-6-16(3,14(20)21)12(15)8-11(9)17/h10-12,17H,1,4-8H2,2-3H3,(H,18,19)(H,20,21)/t10-,11-,12+,15-,16-/m0/s1
InChIKeyZVBBGMJUCZRFPO-LZPUHMRESA-N
XLogP2.30
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4aR,5S,8aS)-3-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1,5-dicarboxylic acid
CID 71545926
(1S,4aR,7R)-7-hydroxy-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 71539391
(1R,4aS,5S,8aS)-5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162882889
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
(1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10565597
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154497753
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 121225492
(1R,4aS,4bS,6S,8R,8aS,10aS)-8-hydroxy-1,4a,6,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 142182842
(1R,4aR,5R,8aR)-5-[(3S)-4-carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 163003789
(1S,4aR,5S,8aR)-5-[(E,2S)-4-carboxy-2-hydroxy-3-methylbut-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 15834294
(1R,4aR,6S,7R,9R,10aR)-6,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71578078
(1S,2S,4S,5R,9R,10S,11R,13R)-2,11,13-trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102272668

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 163091945) is (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C1[C@@H](O)C[C@@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is ZVBBGMJUCZRFPO-LZPUHMRESA-N. The full InChI is InChI=1S/C16H24O5/c1-9-10(7-13(18)19)15(2)5-4-6-16(3,14(20)21)12(15)8-11(9)17/h10-12,17H,1,4-8H2,2-3H3,(H,18,19)(H,20,21)/t10-,11-,12+,15-,16-/m0/s1.
What are the key properties of (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 296.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 163091945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).