(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione

C20H13ClO5 — CID 10761566

IUPAC(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(=O)C(Cl)=C3O
InChIInChI=1S/C20H13ClO5/c1-20-4-2-3-8-7-26-19(13(8)20)17(24)11-5-9-10(6-12(11)20)16(23)18(25)14(21)15(9)22/h5-7,22H,2-4H2,1H3/t20-/m0/s1
InChIKeyGFSTXJGZOHAHPQ-FQEVSTJZSA-N
MW368.77 g/mol
LogP3.70
Rot. Bonds

About (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione

(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione (PubChem CID 10761566) has the molecular formula C20H13ClO5 and a molecular weight of 368.77 g/mol. Its IUPAC name is (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione.

Molecular Properties

Compound Name(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione
PubChem CID10761566
Molecular FormulaC20H13ClO5
Molecular Weight368.77 g/mol
Exact Mass368.05
IUPAC Name(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(=O)C(Cl)=C3O
InChIInChI=1S/C20H13ClO5/c1-20-4-2-3-8-7-26-19(13(8)20)17(24)11-5-9-10(6-12(11)20)16(23)18(25)14(21)15(9)22/h5-7,22H,2-4H2,1H3/t20-/m0/s1
InChIKeyGFSTXJGZOHAHPQ-FQEVSTJZSA-N
XLogP3.70
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione?
The IUPAC name of (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione (CID 10761566) is (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione.
What is the SMILES notation for (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione?
The canonical SMILES for (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione is C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(=O)C(Cl)=C3O.
What is the InChIKey of (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione?
The InChIKey is GFSTXJGZOHAHPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H13ClO5/c1-20-4-2-3-8-7-26-19(13(8)20)17(24)11-5-9-10(6-12(11)20)16(23)18(25)14(21)15(9)22/h5-7,22H,2-4H2,1H3/t20-/m0/s1.
What are the key properties of (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione?
(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione has a molecular weight of 368.77 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione is sourced from PubChem (CID 10761566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).