6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one

C21H30O4 — CID 134953420

IUPAC6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one
SMILESCOC1(OC)C(=O)C23C=CC1C=C2C1(C)CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C21H30O4/c1-18(2)14-7-11-20-10-6-13(21(24-4,25-5)17(20)23)12-15(20)19(14,3)9-8-16(18)22/h6,10,12-14,16,22H,7-9,11H2,1-5H3
InChIKeyUYGNXLOSEHZYOB-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.25
Rot. Bonds2

About 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one

6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one (PubChem CID 134953420) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one.

Molecular Properties

Compound Name6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one
PubChem CID134953420
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one
SMILESCOC1(OC)C(=O)C23C=CC1C=C2C1(C)CCC(O)C(C)(C)C1CC3
InChIInChI=1S/C21H30O4/c1-18(2)14-7-11-20-10-6-13(21(24-4,25-5)17(20)23)12-15(20)19(14,3)9-8-16(18)22/h6,10,12-14,16,22H,7-9,11H2,1-5H3
InChIKeyUYGNXLOSEHZYOB-UHFFFAOYSA-N
XLogP3.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one?
The IUPAC name of 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one (CID 134953420) is 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one.
What is the SMILES notation for 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one?
The canonical SMILES for 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one is COC1(OC)C(=O)C23C=CC1C=C2C1(C)CCC(O)C(C)(C)C1CC3.
What is the InChIKey of 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one?
The InChIKey is UYGNXLOSEHZYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-18(2)14-7-11-20-10-6-13(21(24-4,25-5)17(20)23)12-15(20)19(14,3)9-8-16(18)22/h6,10,12-14,16,22H,7-9,11H2,1-5H3.
What are the key properties of 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one?
6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one has a molecular weight of 346.47 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-13,13-dimethoxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadeca-10,15-dien-14-one is sourced from PubChem (CID 134953420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).