(2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione

C33H40O5 — CID 155566494

IUPAC(2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@@H]3COc4ccc5ccccc5c4[C@H]23)C1=O
InChIInChI=1S/C33H40O5/c1-4-5-6-7-8-9-10-11-12-17-23-29(34)31(36)28-27-24(33(2,3)38-32(28)30(23)35)20-37-25-19-18-21-15-13-14-16-22(21)26(25)27/h13-16,18-19,24,27,34H,4-12,17,20H2,1-3H3/t24-,27-/m1/s1
InChIKeyCHMUMCNRAQUHDZ-SHQCIBLASA-N
MW516.68 g/mol
LogP7.88
Rot. Bonds10

About (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione

(2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione (PubChem CID 155566494) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione.

Molecular Properties

Compound Name(2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione
PubChem CID155566494
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Name(2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@@H]3COc4ccc5ccccc5c4[C@H]23)C1=O
InChIInChI=1S/C33H40O5/c1-4-5-6-7-8-9-10-11-12-17-23-29(34)31(36)28-27-24(33(2,3)38-32(28)30(23)35)20-37-25-19-18-21-15-13-14-16-22(21)26(25)27/h13-16,18-19,24,27,34H,4-12,17,20H2,1-3H3/t24-,27-/m1/s1
InChIKeyCHMUMCNRAQUHDZ-SHQCIBLASA-N
XLogP7.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.88
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'}

Analyze (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione?
The IUPAC name of (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione (CID 155566494) is (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione.
What is the SMILES notation for (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione?
The canonical SMILES for (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione is CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(C)(C)[C@@H]3COc4ccc5ccccc5c4[C@H]23)C1=O.
What is the InChIKey of (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione?
The InChIKey is CHMUMCNRAQUHDZ-SHQCIBLASA-N. The full InChI is InChI=1S/C33H40O5/c1-4-5-6-7-8-9-10-11-12-17-23-29(34)31(36)28-27-24(33(2,3)38-32(28)30(23)35)20-37-25-19-18-21-15-13-14-16-22(21)26(25)27/h13-16,18-19,24,27,34H,4-12,17,20H2,1-3H3/t24-,27-/m1/s1.
What are the key properties of (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione?
(2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione has a molecular weight of 516.68 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S)-5-hydroxy-10,10-dimethyl-6-undecyl-9,13-dioxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3(8),5,15,17,19,21-heptaene-4,7-dione is sourced from PubChem (CID 155566494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).