(2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid

C15H18O7 — CID 162875893

IUPAC(2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)[C@@H]1O[C@H]2OC=C(C(=O)OC)[C@H]3C=C[C@]1(O)[C@@H]23
InChIInChI=1S/C15H18O7/c1-3-7(12(16)17)11-15(19)5-4-8-9(13(18)20-2)6-21-14(22-11)10(8)15/h4-8,10-11,14,19H,3H2,1-2H3,(H,16,17)/t7-,8-,10-,11+,14-,15+/m1/s1
InChIKeyILVQHXXGELZSSA-BOSGJCBOSA-N
MW310.30 g/mol
LogP0.44
Rot. Bonds4

About (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid

(2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid (PubChem CID 162875893) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid
PubChem CID162875893
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)[C@@H]1O[C@H]2OC=C(C(=O)OC)[C@H]3C=C[C@]1(O)[C@@H]23
InChIInChI=1S/C15H18O7/c1-3-7(12(16)17)11-15(19)5-4-8-9(13(18)20-2)6-21-14(22-11)10(8)15/h4-8,10-11,14,19H,3H2,1-2H3,(H,16,17)/t7-,8-,10-,11+,14-,15+/m1/s1
InChIKeyILVQHXXGELZSSA-BOSGJCBOSA-N
XLogP0.44
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid?
The IUPAC name of (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid (CID 162875893) is (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid?
The canonical SMILES for (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid is CC[C@@H](C(=O)O)[C@@H]1O[C@H]2OC=C(C(=O)OC)[C@H]3C=C[C@]1(O)[C@@H]23.
What is the InChIKey of (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid?
The InChIKey is ILVQHXXGELZSSA-BOSGJCBOSA-N. The full InChI is InChI=1S/C15H18O7/c1-3-7(12(16)17)11-15(19)5-4-8-9(13(18)20-2)6-21-14(22-11)10(8)15/h4-8,10-11,14,19H,3H2,1-2H3,(H,16,17)/t7-,8-,10-,11+,14-,15+/m1/s1.
What are the key properties of (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid?
(2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid has a molecular weight of 310.30 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid is sourced from PubChem (CID 162875893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).