(1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione

C17H15ClO3 — CID 69353136

IUPAC(1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione
SMILESCCC1=C2c3ccc(O)c(Cl)c3C(=O)[C@]23CC[C@@H](C3)C1=O
InChIInChI=1S/C17H15ClO3/c1-2-9-13-10-3-4-11(19)14(18)12(10)16(21)17(13)6-5-8(7-17)15(9)20/h3-4,8,19H,2,5-7H2,1H3/t8-,17-/m0/s1
InChIKeyJSQIKNZEUPXWAN-QPFGOUBPSA-N
MW302.76 g/mol
LogP3.77
Rot. Bonds1

About (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione

(1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione (PubChem CID 69353136) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione.

Molecular Properties

Compound Name(1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione
PubChem CID69353136
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name(1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione
SMILESCCC1=C2c3ccc(O)c(Cl)c3C(=O)[C@]23CC[C@@H](C3)C1=O
InChIInChI=1S/C17H15ClO3/c1-2-9-13-10-3-4-11(19)14(18)12(10)16(21)17(13)6-5-8(7-17)15(9)20/h3-4,8,19H,2,5-7H2,1H3/t8-,17-/m0/s1
InChIKeyJSQIKNZEUPXWAN-QPFGOUBPSA-N
XLogP3.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione?
The IUPAC name of (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione (CID 69353136) is (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione.
What is the SMILES notation for (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione?
The canonical SMILES for (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione is CCC1=C2c3ccc(O)c(Cl)c3C(=O)[C@]23CC[C@@H](C3)C1=O.
What is the InChIKey of (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione?
The InChIKey is JSQIKNZEUPXWAN-QPFGOUBPSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-2-9-13-10-3-4-11(19)14(18)12(10)16(21)17(13)6-5-8(7-17)15(9)20/h3-4,8,19H,2,5-7H2,1H3/t8-,17-/m0/s1.
What are the key properties of (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione?
(1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione has a molecular weight of 302.76 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-4-chloro-10-ethyl-5-hydroxytetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6,9-tetraene-2,11-dione is sourced from PubChem (CID 69353136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).