(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

C20H30O3 — CID 162936509

IUPAC(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1C/C=C(\C)CC=O
InChIInChI=1S/C20H30O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h6,13,16-17H,2,5,7-12H2,1,3-4H3,(H,22,23)/b14-6+/t16-,17+,19+,20-/m0/s1
InChIKeyKXZLPQLBTFTJIC-BLNCKKCXSA-N
MW318.46 g/mol
LogP4.78
Rot. Bonds5

About (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

(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 (PubChem CID 162936509) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162936509
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(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
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1C/C=C(\C)CC=O
InChIInChI=1S/C20H30O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h6,13,16-17H,2,5,7-12H2,1,3-4H3,(H,22,23)/b14-6+/t16-,17+,19+,20-/m0/s1
InChIKeyKXZLPQLBTFTJIC-BLNCKKCXSA-N
XLogP4.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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,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
5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 74338053
(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
(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
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
(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,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
(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
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11726842
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1C/C=C(\C)CC=O.
What is the InChIKey of (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?
The InChIKey is KXZLPQLBTFTJIC-BLNCKKCXSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h6,13,16-17H,2,5,7-12H2,1,3-4H3,(H,22,23)/b14-6+/t16-,17+,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162936509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).