(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid

C14H16O7 — CID 162993583

IUPAC(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid
SMILESCC[C@@H](C(=O)O)[C@@H]1O[C@H]2OC=C(C(=O)O)[C@H]3C=C[C@]1(O)[C@@H]23
InChIInChI=1S/C14H16O7/c1-2-6(11(15)16)10-14(19)4-3-7-8(12(17)18)5-20-13(21-10)9(7)14/h3-7,9-10,13,19H,2H2,1H3,(H,15,16)(H,17,18)/t6-,7-,9-,10+,13-,14+/m1/s1
InChIKeyDYMQVMRFUANGAZ-CJHXPDOISA-N
MW296.28 g/mol
LogP0.35
Rot. Bonds4

About (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid

(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid (PubChem CID 162993583) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid
PubChem CID162993583
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid
SMILESCC[C@@H](C(=O)O)[C@@H]1O[C@H]2OC=C(C(=O)O)[C@H]3C=C[C@]1(O)[C@@H]23
InChIInChI=1S/C14H16O7/c1-2-6(11(15)16)10-14(19)4-3-7-8(12(17)18)5-20-13(21-10)9(7)14/h3-7,9-10,13,19H,2H2,1H3,(H,15,16)(H,17,18)/t6-,7-,9-,10+,13-,14+/m1/s1
InChIKeyDYMQVMRFUANGAZ-CJHXPDOISA-N
XLogP0.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid?
The IUPAC name of (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid (CID 162993583) is (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid.
What is the SMILES notation for (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid?
The canonical SMILES for (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid is CC[C@@H](C(=O)O)[C@@H]1O[C@H]2OC=C(C(=O)O)[C@H]3C=C[C@]1(O)[C@@H]23.
What is the InChIKey of (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid?
The InChIKey is DYMQVMRFUANGAZ-CJHXPDOISA-N. The full InChI is InChI=1S/C14H16O7/c1-2-6(11(15)16)10-14(19)4-3-7-8(12(17)18)5-20-13(21-10)9(7)14/h3-7,9-10,13,19H,2H2,1H3,(H,15,16)(H,17,18)/t6-,7-,9-,10+,13-,14+/m1/s1.
What are the key properties of (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid?
(1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7S,11S)-3-[(1R)-1-carboxypropyl]-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylic acid is sourced from PubChem (CID 162993583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).