11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid

C20H26O5 — CID 89070154

IUPAC11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid
SMILESC=CCC12CC(C)CCC1C13C=CC(O)C(C)(C(=O)O1)C3C2C(=O)O
InChIInChI=1S/C20H26O5/c1-4-8-19-10-11(2)5-6-12(19)20-9-7-13(21)18(3,17(24)25-20)15(20)14(19)16(22)23/h4,7,9,11-15,21H,1,5-6,8,10H2,2-3H3,(H,22,23)
InChIKeyMLGQHGFYWZZWTO-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.55
Rot. Bonds3

About 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid

11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid (PubChem CID 89070154) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid.

Molecular Properties

Compound Name11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid
PubChem CID89070154
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid
SMILESC=CCC12CC(C)CCC1C13C=CC(O)C(C)(C(=O)O1)C3C2C(=O)O
InChIInChI=1S/C20H26O5/c1-4-8-19-10-11(2)5-6-12(19)20-9-7-13(21)18(3,17(24)25-20)15(20)14(19)16(22)23/h4,7,9,11-15,21H,1,5-6,8,10H2,2-3H3,(H,22,23)
InChIKeyMLGQHGFYWZZWTO-UHFFFAOYSA-N
XLogP2.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid?
The IUPAC name of 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid (CID 89070154) is 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid.
What is the SMILES notation for 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid?
The canonical SMILES for 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid is C=CCC12CC(C)CCC1C13C=CC(O)C(C)(C(=O)O1)C3C2C(=O)O.
What is the InChIKey of 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid?
The InChIKey is MLGQHGFYWZZWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-4-8-19-10-11(2)5-6-12(19)20-9-7-13(21)18(3,17(24)25-20)15(20)14(19)16(22)23/h4,7,9,11-15,21H,1,5-6,8,10H2,2-3H3,(H,22,23).
What are the key properties of 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid?
11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-5,10-dimethyl-15-oxo-7-prop-2-enyl-14-oxatetracyclo[8.3.2.01,9.02,7]pentadec-12-ene-8-carboxylic acid is sourced from PubChem (CID 89070154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).