1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one

C30H46O2 — CID 163097246

IUPAC1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one
SMILESCC1COC23CCC4(C)C(CCC5C6(C)C(=O)C=CC(C)(C)C6CCC54C)C2(C)CCC13
InChIInChI=1S/C30H46O2/c1-19-18-32-30-17-16-27(5)22(28(30,6)14-10-20(19)30)8-9-23-26(27,4)15-11-21-25(2,3)13-12-24(31)29(21,23)7/h12-13,19-23H,8-11,14-18H2,1-7H3
InChIKeyVOCLEAMVINKHOU-UHFFFAOYSA-N
MW438.70 g/mol
LogP7.22
Rot. Bonds

About 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one

1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one (PubChem CID 163097246) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one.

Molecular Properties

Compound Name1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one
PubChem CID163097246
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one
SMILESCC1COC23CCC4(C)C(CCC5C6(C)C(=O)C=CC(C)(C)C6CCC54C)C2(C)CCC13
InChIInChI=1S/C30H46O2/c1-19-18-32-30-17-16-27(5)22(28(30,6)14-10-20(19)30)8-9-23-26(27,4)15-11-21-25(2,3)13-12-24(31)29(21,23)7/h12-13,19-23H,8-11,14-18H2,1-7H3
InChIKeyVOCLEAMVINKHOU-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one?
The IUPAC name of 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one (CID 163097246) is 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one.
What is the SMILES notation for 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one?
The canonical SMILES for 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one is CC1COC23CCC4(C)C(CCC5C6(C)C(=O)C=CC(C)(C)C6CCC54C)C2(C)CCC13.
What is the InChIKey of 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one?
The InChIKey is VOCLEAMVINKHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-19-18-32-30-17-16-27(5)22(28(30,6)14-10-20(19)30)8-9-23-26(27,4)15-11-21-25(2,3)13-12-24(31)29(21,23)7/h12-13,19-23H,8-11,14-18H2,1-7H3.
What are the key properties of 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one?
1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one has a molecular weight of 438.70 g/mol, XLogP of 7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,6,10,15,19-heptamethyl-21-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,22]tetracos-7-en-9-one is sourced from PubChem (CID 163097246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).