3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid

C28H40O6 — CID 90670059

IUPAC3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid
SMILESC=C(C)[C@@H]1C[C@@H]2O[C@@]1(CCC(=O)O)CC1=C2[C@]2(C)CC[C@H]([C@H](C)CCC(=O)OC)[C@@]2(C)CC1=O
InChIInChI=1S/C28H40O6/c1-16(2)20-13-22-25-18(14-28(20,34-22)12-10-23(30)31)21(29)15-27(5)19(9-11-26(25,27)4)17(3)7-8-24(32)33-6/h17,19-20,22H,1,7-15H2,2-6H3,(H,30,31)/t17-,19-,20+,22+,26+,27-,28+/m1/s1
InChIKeyOOXMSJIUFKXBFG-RYTWZWMPSA-N
MW472.62 g/mol
LogP5.26
Rot. Bonds8

About 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid

3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid (PubChem CID 90670059) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid
PubChem CID90670059
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid
SMILESC=C(C)[C@@H]1C[C@@H]2O[C@@]1(CCC(=O)O)CC1=C2[C@]2(C)CC[C@H]([C@H](C)CCC(=O)OC)[C@@]2(C)CC1=O
InChIInChI=1S/C28H40O6/c1-16(2)20-13-22-25-18(14-28(20,34-22)12-10-23(30)31)21(29)15-27(5)19(9-11-26(25,27)4)17(3)7-8-24(32)33-6/h17,19-20,22H,1,7-15H2,2-6H3,(H,30,31)/t17-,19-,20+,22+,26+,27-,28+/m1/s1
InChIKeyOOXMSJIUFKXBFG-RYTWZWMPSA-N
XLogP5.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid?
The IUPAC name of 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid (CID 90670059) is 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid?
The canonical SMILES for 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid is C=C(C)[C@@H]1C[C@@H]2O[C@@]1(CCC(=O)O)CC1=C2[C@]2(C)CC[C@H]([C@H](C)CCC(=O)OC)[C@@]2(C)CC1=O.
What is the InChIKey of 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid?
The InChIKey is OOXMSJIUFKXBFG-RYTWZWMPSA-N. The full InChI is InChI=1S/C28H40O6/c1-16(2)20-13-22-25-18(14-28(20,34-22)12-10-23(30)31)21(29)15-27(5)19(9-11-26(25,27)4)17(3)7-8-24(32)33-6/h17,19-20,22H,1,7-15H2,2-6H3,(H,30,31)/t17-,19-,20+,22+,26+,27-,28+/m1/s1.
What are the key properties of 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid?
3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid has a molecular weight of 472.62 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R,6R,7R,12S,13S)-6-[(2R)-5-methoxy-5-oxopentan-2-yl]-3,7-dimethyl-9-oxo-13-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.02,10.03,7]pentadec-2(10)-en-12-yl]propanoic acid is sourced from PubChem (CID 90670059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).