(1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid

C18H22O5 — CID 90888247

IUPAC(1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid
SMILESC[C@@H]1C=C[C@H](C)[C@H]2C(=O)C3C(C(=O)[C@]12C(=O)O)[C@@H]1C[C@H]3C[C@@H]1O
InChIInChI=1S/C18H22O5/c1-7-3-4-8(2)18(17(22)23)14(7)15(20)12-9-5-10(11(19)6-9)13(12)16(18)21/h3-4,7-14,19H,5-6H2,1-2H3,(H,22,23)/t7-,8+,9-,10+,11-,12?,13?,14-,18-/m0/s1
InChIKeyOUPNTHDAPXXMTE-CUFHUSEMSA-N
MW318.37 g/mol
LogP1.30
Rot. Bonds1

About (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid

(1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid (PubChem CID 90888247) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid
PubChem CID90888247
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid
SMILESC[C@@H]1C=C[C@H](C)[C@H]2C(=O)C3C(C(=O)[C@]12C(=O)O)[C@@H]1C[C@H]3C[C@@H]1O
InChIInChI=1S/C18H22O5/c1-7-3-4-8(2)18(17(22)23)14(7)15(20)12-9-5-10(11(19)6-9)13(12)16(18)21/h3-4,7-14,19H,5-6H2,1-2H3,(H,22,23)/t7-,8+,9-,10+,11-,12?,13?,14-,18-/m0/s1
InChIKeyOUPNTHDAPXXMTE-CUFHUSEMSA-N
XLogP1.30
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid?
The IUPAC name of (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid (CID 90888247) is (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid?
The canonical SMILES for (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid is C[C@@H]1C=C[C@H](C)[C@H]2C(=O)C3C(C(=O)[C@]12C(=O)O)[C@@H]1C[C@H]3C[C@@H]1O.
What is the InChIKey of (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid?
The InChIKey is OUPNTHDAPXXMTE-CUFHUSEMSA-N. The full InChI is InChI=1S/C18H22O5/c1-7-3-4-8(2)18(17(22)23)14(7)15(20)12-9-5-10(11(19)6-9)13(12)16(18)21/h3-4,7-14,19H,5-6H2,1-2H3,(H,22,23)/t7-,8+,9-,10+,11-,12?,13?,14-,18-/m0/s1.
What are the key properties of (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid?
(1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid is sourced from PubChem (CID 90888247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).