(1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C20H30O5 — CID 51683682

IUPAC(1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@@H]2[C@](C)(C[C@H](O)C[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C20H30O5/c1-12(9-17(22)23)5-7-15-13(2)6-8-16-19(15,3)10-14(21)11-20(16,4)18(24)25/h9,14-16,21H,2,5-8,10-11H2,1,3-4H3,(H,22,23)(H,24,25)/b12-9+/t14-,15+,16+,19+,20+/m0/s1
InChIKeyGKBWOXATOXYNRG-YJMKZRHLSA-N
MW350.46 g/mol
LogP3.63
Rot. Bonds5

About (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 51683682) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID51683682
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C1CC[C@@H]2[C@](C)(C[C@H](O)C[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/C(=O)O
InChIInChI=1S/C20H30O5/c1-12(9-17(22)23)5-7-15-13(2)6-8-16-19(15,3)10-14(21)11-20(16,4)18(24)25/h9,14-16,21H,2,5-8,10-11H2,1,3-4H3,(H,22,23)(H,24,25)/b12-9+/t14-,15+,16+,19+,20+/m0/s1
InChIKeyGKBWOXATOXYNRG-YJMKZRHLSA-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

(1R,3R,4aS,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 38353353
(1R,3S,4aR,5S,8aS)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 51683688
(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
5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enal
CID 162955446
(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)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10565597
(E)-5-[(1R,4aS,7S,8aS)-7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 162859096
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
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
(1S,4aS,5R,8aS)-1-(hydroxymethyl)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790698
(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
methyl (1S,4aR,5S,8aR)-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968071

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 51683682) is (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-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)(C[C@H](O)C[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/C(=O)O.
What is the InChIKey of (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is GKBWOXATOXYNRG-YJMKZRHLSA-N. The full InChI is InChI=1S/C20H30O5/c1-12(9-17(22)23)5-7-15-13(2)6-8-16-19(15,3)10-14(21)11-20(16,4)18(24)25/h9,14-16,21H,2,5-8,10-11H2,1,3-4H3,(H,22,23)(H,24,25)/b12-9+/t14-,15+,16+,19+,20+/m0/s1.
What are the key properties of (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-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 (1R,3S,4aR,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 51683682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).