(1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one

C15H13ClO2 — CID 11956941

IUPAC(1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
SMILESO=C1C(Cl)=C2c3ccc(O)cc3C[C@@]23CC[C@@H]1C3
InChIInChI=1S/C15H13ClO2/c16-13-12-11-2-1-10(17)5-9(11)7-15(12)4-3-8(6-15)14(13)18/h1-2,5,8,17H,3-4,6-7H2/t8-,15+/m1/s1
InChIKeySRPACXNDPSYBEE-GLEZIHRCSA-N
MW260.72 g/mol
LogP3.27
Rot. Bonds

About (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one

(1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one (PubChem CID 11956941) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one.

Molecular Properties

Compound Name(1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
PubChem CID11956941
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name(1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
SMILESO=C1C(Cl)=C2c3ccc(O)cc3C[C@@]23CC[C@@H]1C3
InChIInChI=1S/C15H13ClO2/c16-13-12-11-2-1-10(17)5-9(11)7-15(12)4-3-8(6-15)14(13)18/h1-2,5,8,17H,3-4,6-7H2/t8-,15+/m1/s1
InChIKeySRPACXNDPSYBEE-GLEZIHRCSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
The IUPAC name of (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one (CID 11956941) is (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one.
What is the SMILES notation for (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
The canonical SMILES for (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one is O=C1C(Cl)=C2c3ccc(O)cc3C[C@@]23CC[C@@H]1C3.
What is the InChIKey of (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
The InChIKey is SRPACXNDPSYBEE-GLEZIHRCSA-N. The full InChI is InChI=1S/C15H13ClO2/c16-13-12-11-2-1-10(17)5-9(11)7-15(12)4-3-8(6-15)14(13)18/h1-2,5,8,17H,3-4,6-7H2/t8-,15+/m1/s1.
What are the key properties of (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
(1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one has a molecular weight of 260.72 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-10-chloro-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraen-11-one is sourced from PubChem (CID 11956941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).