14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one

C20H30O4 — CID 10427018

IUPAC14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)OC(=O)C(C)(C)CCCO2
InChIInChI=1S/C20H30O4/c1-12-8-9-16-15(4)17(21)13(2)14(3)18(16)23-11-7-10-20(5,6)19(22)24-12/h12,21H,7-11H2,1-6H3
InChIKeyQIEPHSMXXBTCDW-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.38
Rot. Bonds

About 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one

14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one (PubChem CID 10427018) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one.

Molecular Properties

Compound Name14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one
PubChem CID10427018
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)OC(=O)C(C)(C)CCCO2
InChIInChI=1S/C20H30O4/c1-12-8-9-16-15(4)17(21)13(2)14(3)18(16)23-11-7-10-20(5,6)19(22)24-12/h12,21H,7-11H2,1-6H3
InChIKeyQIEPHSMXXBTCDW-UHFFFAOYSA-N
XLogP4.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one?
The IUPAC name of 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one (CID 10427018) is 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one.
What is the SMILES notation for 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one?
The canonical SMILES for 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one is Cc1c(C)c2c(c(C)c1O)CCC(C)OC(=O)C(C)(C)CCCO2.
What is the InChIKey of 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one?
The InChIKey is QIEPHSMXXBTCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-8-9-16-15(4)17(21)13(2)14(3)18(16)23-11-7-10-20(5,6)19(22)24-12/h12,21H,7-11H2,1-6H3.
What are the key properties of 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one?
14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one has a molecular weight of 334.46 g/mol, XLogP of 4.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-hydroxy-6,6,9,13,15,16-hexamethyl-2,8-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-7-one is sourced from PubChem (CID 10427018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).