[8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol

C27H46O — CID 14211914

IUPAC[8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol
SMILESCC(C)CCCC(C)C1C=CC2C3CCC4C(CO)CCC4(C)C3CCC12C
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h11-12,18-25,28H,6-10,13-17H2,1-5H3
InChIKeyDYIGMTKZUCRJAL-UHFFFAOYSA-N
MW386.66 g/mol
LogP7.10
Rot. Bonds6

About [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol

[8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol (PubChem CID 14211914) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol.

Molecular Properties

Compound Name[8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol
PubChem CID14211914
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name[8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol
SMILESCC(C)CCCC(C)C1C=CC2C3CCC4C(CO)CCC4(C)C3CCC12C
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h11-12,18-25,28H,6-10,13-17H2,1-5H3
InChIKeyDYIGMTKZUCRJAL-UHFFFAOYSA-N
XLogP7.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol with MolForge

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Related Compounds

2-(chloromethyl)-3-[[(10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxirane
CID 170107755
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(5S,8R,9R,10R,13R,14S,17R)-5,14-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 100925508
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10411861
4,10,13-trimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 633475
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
(3R,4S,5R,8S,9S,10R,13R,14R,17S)-3,4-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 125031171
3,4-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 4576917
[(3R,4S,5R)-4-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45044282

Frequently Asked Questions

What is the IUPAC name of [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol?
The IUPAC name of [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol (CID 14211914) is [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol.
What is the SMILES notation for [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol?
The canonical SMILES for [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol is CC(C)CCCC(C)C1C=CC2C3CCC4C(CO)CCC4(C)C3CCC12C.
What is the InChIKey of [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol?
The InChIKey is DYIGMTKZUCRJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h11-12,18-25,28H,6-10,13-17H2,1-5H3.
What are the key properties of [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol?
[8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol has a molecular weight of 386.66 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [8a,10a-dimethyl-1-(6-methylheptan-2-yl)-1,3a,3b,4,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]inden-6-yl]methanol is sourced from PubChem (CID 14211914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).