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

C29H46O2 — CID 78292126

IUPAC3a,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
SMILESCC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)OC(=O)CCC4(C)C3=CCC12C
InChIInChI=1S/C29H46O2/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)31-26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h12,14,19-23H,8-11,13,15-18H2,1-7H3
InChIKeyWKGUHYADFSJSGL-UHFFFAOYSA-N
MW426.69 g/mol
LogP7.88
Rot. Bonds5

About 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

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 (PubChem CID 78292126) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3a,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
PubChem CID78292126
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name3a,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
SMILESCC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)OC(=O)CCC4(C)C3=CCC12C
InChIInChI=1S/C29H46O2/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)31-26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h12,14,19-23H,8-11,13,15-18H2,1-7H3
InChIKeyWKGUHYADFSJSGL-UHFFFAOYSA-N
XLogP7.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

trimethyl-[[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
CID 635617
(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 5283649
(5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 156580644
(10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 5317514
(5R,10S,13R,14R,17R)-17-[(2S)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162955362
(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
(10S,13R,14R,17R)-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 66835389
(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
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834282
(Z)-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 46894100
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834378
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 66835612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)OC(=O)CCC4(C)C3=CCC12C.
What is the InChIKey of 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?
The InChIKey is WKGUHYADFSJSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)31-26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h12,14,19-23H,8-11,13,15-18H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 426.69 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78292126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).