(1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid

C28H40O6 — CID 6476048

IUPAC(1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
SMILESC/C(=C\[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3/C(C(=O)O)=C\C[C@H]12)C(=O)O
InChIInChI=1S/C28H40O6/c1-15-7-8-19-20(26(31)32)9-10-22-18(11-12-28(22,6)14-21(15)19)17(3)24-23(13-16(2)25(29)30)33-27(4,5)34-24/h9,11,13,15,17,19,21-24H,7-8,10,12,14H2,1-6H3,(H,29,30)(H,31,32)/b16-13+,20-9+/t15-,17-,19-,21-,22-,23+,24-,28+/m1/s1
InChIKeyKYAGGFDVLXQVAI-IOCIGLPTSA-N
MW472.62 g/mol
LogP5.59
Rot. Bonds5

About (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid

(1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid (PubChem CID 6476048) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
PubChem CID6476048
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name(1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid
SMILESC/C(=C\[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3/C(C(=O)O)=C\C[C@H]12)C(=O)O
InChIInChI=1S/C28H40O6/c1-15-7-8-19-20(26(31)32)9-10-22-18(11-12-28(22,6)14-21(15)19)17(3)24-23(13-16(2)25(29)30)33-27(4,5)34-24/h9,11,13,15,17,19,21-24H,7-8,10,12,14H2,1-6H3,(H,29,30)(H,31,32)/b16-13+,20-9+/t15-,17-,19-,21-,22-,23+,24-,28+/m1/s1
InChIKeyKYAGGFDVLXQVAI-IOCIGLPTSA-N
XLogP5.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid?
The IUPAC name of (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid (CID 6476048) is (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid.
What is the SMILES notation for (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid?
The canonical SMILES for (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid is C/C(=C\[C@@H]1OC(C)(C)O[C@@H]1[C@H](C)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3/C(C(=O)O)=C\C[C@H]12)C(=O)O.
What is the InChIKey of (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid?
The InChIKey is KYAGGFDVLXQVAI-IOCIGLPTSA-N. The full InChI is InChI=1S/C28H40O6/c1-15-7-8-19-20(26(31)32)9-10-22-18(11-12-28(22,6)14-21(15)19)17(3)24-23(13-16(2)25(29)30)33-27(4,5)34-24/h9,11,13,15,17,19,21-24H,7-8,10,12,14H2,1-6H3,(H,29,30)(H,31,32)/b16-13+,20-9+/t15-,17-,19-,21-,22-,23+,24-,28+/m1/s1.
What are the key properties of (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid?
(1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid has a molecular weight of 472.62 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,7S,8E,11S)-12-[(1R)-1-[(4R,5S)-5-[(E)-2-carboxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,4-dimethyltricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carboxylic acid is sourced from PubChem (CID 6476048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).