(6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione

C29H37ClO5 — CID 155567309

IUPAC(6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@@H]3COc4ccc(Cl)cc4[C@H]23)C1=O
InChIInChI=1S/C29H37ClO5/c1-4-5-6-7-8-9-10-11-12-13-19-25(31)27(33)24-23-20-16-18(30)14-15-22(20)34-17-21(23)29(2,3)35-28(24)26(19)32/h14-16,21,23,31H,4-13,17H2,1-3H3/t21-,23+/m1/s1
InChIKeyPVGDKMSWXLYXJH-GGAORHGYSA-N
MW501.06 g/mol
LogP7.38
Rot. Bonds10

About (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione

(6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione (PubChem CID 155567309) has the molecular formula C29H37ClO5 and a molecular weight of 501.06 g/mol. Its IUPAC name is (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione.

Molecular Properties

Compound Name(6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione
PubChem CID155567309
Molecular FormulaC29H37ClO5
Molecular Weight501.06 g/mol
Exact Mass500.23
IUPAC Name(6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@@H]3COc4ccc(Cl)cc4[C@H]23)C1=O
InChIInChI=1S/C29H37ClO5/c1-4-5-6-7-8-9-10-11-12-13-19-25(31)27(33)24-23-20-16-18(30)14-15-22(20)34-17-21(23)29(2,3)35-28(24)26(19)32/h14-16,21,23,31H,4-13,17H2,1-3H3/t21-,23+/m1/s1
InChIKeyPVGDKMSWXLYXJH-GGAORHGYSA-N
XLogP7.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.06
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione?
The IUPAC name of (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione (CID 155567309) is (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione.
What is the SMILES notation for (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione?
The canonical SMILES for (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione is CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@@H]3COc4ccc(Cl)cc4[C@H]23)C1=O.
What is the InChIKey of (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione?
The InChIKey is PVGDKMSWXLYXJH-GGAORHGYSA-N. The full InChI is InChI=1S/C29H37ClO5/c1-4-5-6-7-8-9-10-11-12-13-19-25(31)27(33)24-23-20-16-18(30)14-15-22(20)34-17-21(23)29(2,3)35-28(24)26(19)32/h14-16,21,23,31H,4-13,17H2,1-3H3/t21-,23+/m1/s1.
What are the key properties of (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione?
(6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione has a molecular weight of 501.06 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bR)-11-chloro-2-hydroxy-6,6-dimethyl-3-undecyl-7,12b-dihydro-6aH-chromeno[3,4-c]chromene-1,4-dione is sourced from PubChem (CID 155567309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).