(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid

C20H32O3 — CID 155531017

IUPAC(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CCO)C(=O)O
InChIInChI=1S/C20H32O3/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15(10-13-21)18(22)23/h7,16-17,21H,1,5-6,8-13H2,2-4H3,(H,22,23)/b15-7+/t16-,17-,20+/m0/s1
InChIKeyNOSWMYMZIVOURW-OFWUXJPWSA-N
MW320.47 g/mol
LogP4.57
Rot. Bonds5

About (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid

(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid (PubChem CID 155531017) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid
PubChem CID155531017
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CCO)C(=O)O
InChIInChI=1S/C20H32O3/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15(10-13-21)18(22)23/h7,16-17,21H,1,5-6,8-13H2,2-4H3,(H,22,23)/b15-7+/t16-,17-,20+/m0/s1
InChIKeyNOSWMYMZIVOURW-OFWUXJPWSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-4-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(hydroxymethyl)but-2-enoic acid
CID 164767548
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]butane-1,4-diol
CID 72725977
(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(oxiran-2-yl)but-2-enal
CID 10590506
(Z)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2R)-2-hydroxy-2-methoxyethyl]but-2-enal
CID 162939090
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
(E)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-diethoxyethyl)but-2-enal
CID 72704538
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
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
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid?
The IUPAC name of (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid (CID 155531017) is (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid?
The canonical SMILES for (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CCO)C(=O)O.
What is the InChIKey of (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid?
The InChIKey is NOSWMYMZIVOURW-OFWUXJPWSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15(10-13-21)18(22)23/h7,16-17,21H,1,5-6,8-13H2,2-4H3,(H,22,23)/b15-7+/t16-,17-,20+/m0/s1.
What are the key properties of (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid?
(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid has a molecular weight of 320.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2-hydroxyethyl)but-2-enoic acid is sourced from PubChem (CID 155531017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).