(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

C20H30O5 — CID 15834294

IUPAC(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1C[C@H](O)/C(C)=C/C(=O)O
InChIInChI=1S/C20H30O5/c1-12-6-7-16-19(3,8-5-9-20(16,4)18(24)25)14(12)11-15(21)13(2)10-17(22)23/h10,14-16,21H,1,5-9,11H2,2-4H3,(H,22,23)(H,24,25)/b13-10+/t14-,15-,16+,19+,20-/m0/s1
InChIKeyWOWQUELSNFDJRP-ZFAATMMJSA-N
MW350.46 g/mol
LogP3.63
Rot. Bonds5

About (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

(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 (PubChem CID 15834294) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15834294
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1C[C@H](O)/C(C)=C/C(=O)O
InChIInChI=1S/C20H30O5/c1-12-6-7-16-19(3,8-5-9-20(16,4)18(24)25)14(12)11-15(21)13(2)10-17(22)23/h10,14-16,21H,1,5-9,11H2,2-4H3,(H,22,23)(H,24,25)/b13-10+/t14-,15-,16+,19+,20-/m0/s1
InChIKeyWOWQUELSNFDJRP-ZFAATMMJSA-N
XLogP3.63
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,4aR,5S,8aR)-5-[(E)-4,5-dihydroxy-3-methylpent-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 25180951
(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
(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
(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-3-en-2-ol
CID 23252989
(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
(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)-5-(5-hydroxy-3-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 146157812
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-oxopent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162936509
(1S,4aR,5S,8aR)-5-[2-[(2R,3S)-3-formyl-2-methyloxiran-2-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162897720
5-(6-hydroxy-4-methylhex-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162850618
(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
5-[5-hydroxy-3-(hydroxymethyl)pentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 3439304

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1C[C@H](O)/C(C)=C/C(=O)O.
What is the InChIKey of (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?
The InChIKey is WOWQUELSNFDJRP-ZFAATMMJSA-N. The full InChI is InChI=1S/C20H30O5/c1-12-6-7-16-19(3,8-5-9-20(16,4)18(24)25)14(12)11-15(21)13(2)10-17(22)23/h10,14-16,21H,1,5-9,11H2,2-4H3,(H,22,23)(H,24,25)/b13-10+/t14-,15-,16+,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15834294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).