2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one

C29H48O2 — CID 4281168

IUPAC2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
SMILESCC(C)CCCC(C)C1CCC2(C)C1(C)CCC13OC21CCC1C(C)C(=O)CCC13C
InChIInChI=1S/C29H48O2/c1-19(2)9-8-10-20(3)22-11-15-27(7)25(22,5)17-18-28-26(6)14-13-24(30)21(4)23(26)12-16-29(27,28)31-28/h19-23H,8-18H2,1-7H3
InChIKeyQXRLFOIWIZFYOW-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.59
Rot. Bonds5

About 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one

2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one (PubChem CID 4281168) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one.

Molecular Properties

Compound Name2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
PubChem CID4281168
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
SMILESCC(C)CCCC(C)C1CCC2(C)C1(C)CCC13OC21CCC1C(C)C(=O)CCC13C
InChIInChI=1S/C29H48O2/c1-19(2)9-8-10-20(3)22-11-15-27(7)25(22,5)17-18-28-26(6)14-13-24(30)21(4)23(26)12-16-29(27,28)31-28/h19-23H,8-18H2,1-7H3
InChIKeyQXRLFOIWIZFYOW-UHFFFAOYSA-N
XLogP7.59
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-5-oxo-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-4-carboxylate
CID 75746753
(4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14845295
[(1S,2S,5S,7S,10R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-yl] acetate
CID 99575996
(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
(2S,5S,7S,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,5,6,6,11,15-hexamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane;(2S,7R,11R,15R)-14-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
CID 160552835
(1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 131876103
[2-[(2R,5R,6R,11S)-5-[(2R)-6-acetyloxyoctan-2-yl]-2,6,10,10-tetramethyl-14-oxatetracyclo[7.4.1.01,9.02,6]tetradecan-11-yl]-2-methylpropyl] acetate
CID 169089009
(8S,9R,10S,13R,14R)-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143705242
[2-hydroxy-6-[(2S,5S,7S,11R,15R)-5-hydroxy-2,6,6,11,15-pentamethyl-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-14-yl]-2-methylheptan-3-yl] acetate
CID 118656436
(10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one
CID 2752864
3a,6,10a,12a-tetramethyl-1-(6-methylheptan-2-yl)-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepin-8-one
CID 78292126
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297

Frequently Asked Questions

What is the IUPAC name of 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one?
The IUPAC name of 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one (CID 4281168) is 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one.
What is the SMILES notation for 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one?
The canonical SMILES for 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one is CC(C)CCCC(C)C1CCC2(C)C1(C)CCC13OC21CCC1C(C)C(=O)CCC13C.
What is the InChIKey of 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one?
The InChIKey is QXRLFOIWIZFYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-19(2)9-8-10-20(3)22-11-15-27(7)25(22,5)17-18-28-26(6)14-13-24(30)21(4)23(26)12-16-29(27,28)31-28/h19-23H,8-18H2,1-7H3.
What are the key properties of 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one?
2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one has a molecular weight of 428.70 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one is sourced from PubChem (CID 4281168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).