(2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid

C19H26O4 — CID 155936743

IUPAC(2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid
SMILESCOC(=O)/C(C)=C/[C@]1(C)C2CC[C@H](C(=O)O)C23CC=C(C)[C@H]1C3
InChIInChI=1S/C19H26O4/c1-11-7-8-19-10-14(11)18(3,9-12(2)17(22)23-4)15(19)6-5-13(19)16(20)21/h7,9,13-15H,5-6,8,10H2,1-4H3,(H,20,21)/b12-9+/t13-,14-,15?,18+,19?/m1/s1
InChIKeyVSDGEOVQWOLFKV-VHWKVAABSA-N
MW318.41 g/mol
LogP3.58
Rot. Bonds3

About (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid

(2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid (PubChem CID 155936743) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid
PubChem CID155936743
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid
SMILESCOC(=O)/C(C)=C/[C@]1(C)C2CC[C@H](C(=O)O)C23CC=C(C)[C@H]1C3
InChIInChI=1S/C19H26O4/c1-11-7-8-19-10-14(11)18(3,9-12(2)17(22)23-4)15(19)6-5-13(19)16(20)21/h7,9,13-15H,5-6,8,10H2,1-4H3,(H,20,21)/b12-9+/t13-,14-,15?,18+,19?/m1/s1
InChIKeyVSDGEOVQWOLFKV-VHWKVAABSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid with MolForge

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Related Compounds

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CID 156011538
(3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid
CID 15109130
Dimethyl shelloate
CID 4558807
(E)-6-[(1'S,3S,6R,7S,7aS)-7-(3-methoxy-3-oxopropyl)-1'-methyl-3'-methylidene-6-prop-1-en-2-ylspiro[1,2,5,6,7,7a-hexahydroindene-3,2'-cyclopentane]-1'-yl]-2-methyl-4-oxohex-2-enoic acid
CID 101881056
Penarine D
CID 156580469
[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
CID 162968789
(1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
CID 163185071
(3S,3aR,8aS)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid
CID 163187122
(1R,2R,3aR,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,3a-dimethyl-2,3,4,7,8,8a-hexahydroazulene-5-carboxylic acid
CID 15818202
(Z,6R)-6-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 6443936
methyl (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylate
CID 21597138
Ethyl 10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 15924070

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid?
The IUPAC name of (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid (CID 155936743) is (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid.
What is the SMILES notation for (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid?
The canonical SMILES for (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid is COC(=O)/C(C)=C/[C@]1(C)C2CC[C@H](C(=O)O)C23CC=C(C)[C@H]1C3.
What is the InChIKey of (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid?
The InChIKey is VSDGEOVQWOLFKV-VHWKVAABSA-N. The full InChI is InChI=1S/C19H26O4/c1-11-7-8-19-10-14(11)18(3,9-12(2)17(22)23-4)15(19)6-5-13(19)16(20)21/h7,9,13-15H,5-6,8,10H2,1-4H3,(H,20,21)/b12-9+/t13-,14-,15?,18+,19?/m1/s1.
What are the key properties of (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid?
(2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid has a molecular weight of 318.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid is sourced from PubChem (CID 155936743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).