(E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

C15H22O3 — CID 163032001

IUPAC(E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
SMILESCC1=C2[C@H]([C@H](C)CC[C@H]2/C=C(\C)C(=O)O)[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12+,14-/m1/s1
InChIKeyXJNQXTISSHEQKD-SPRMCFMFSA-N
MW250.34 g/mol
LogP2.76
Rot. Bonds2

About (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

(E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid (PubChem CID 163032001) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
PubChem CID163032001
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
SMILESCC1=C2[C@H]([C@H](C)CC[C@H]2/C=C(\C)C(=O)O)[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12+,14-/m1/s1
InChIKeyXJNQXTISSHEQKD-SPRMCFMFSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.76
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'}

Analyze (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[(1S,4R,7S,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 92973822
3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 123221979
2-methyl-3-(1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)prop-2-enoic acid
CID 76685773
(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;(E)-3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;methyl (E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;methyl (E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoate;(E)-2-methyl-3-[(1S,4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid;(E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
CID 159678976
(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal;(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;(Z)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol;(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol;[(E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enyl] hexanoate;ethyl (E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;(E)-3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;methyl (E)-3-[(4S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;methyl (E)-3-[(4S)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate;methyl (E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoate;(E)-2-methyl-3-[(1S,4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid;(E)-2-methyl-3-[(4S)-1,3,7-trimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
CID 161176243
ethyl 3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoate
CID 74412420
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-4-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate;(E)-3-[(1R,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;[(1S,6S,7R,7aS)-4-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate;(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid;(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
CID 158411117
2-methyl-3-(2-methylidenecyclopentyl)prop-2-enoic acid
CID 152759780
(3aR,4R,7S)-3-hydroxy-4-methyl-7-(2-methylprop-1-enyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 58067902
(E)-3-[(4R,7S,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol
CID 71774775
(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 58067904
2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid
CID 66720876

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid (CID 163032001) is (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid is CC1=C2[C@H]([C@H](C)CC[C@H]2/C=C(\C)C(=O)O)[C@@H](O)C1.
What is the InChIKey of (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid?
The InChIKey is XJNQXTISSHEQKD-SPRMCFMFSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12+,14-/m1/s1.
What are the key properties of (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid?
(E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,4S,7R,7aS)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 163032001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).