(3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene

C27H52 — CID 59827532

IUPAC(3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
SMILESCC1C(C(C)(C)C)C(C)[C@@H]2C(C)C(C)C(C)(C(C)CC(C)(C)C)C(C)(C)C12
InChIInChI=1S/C27H52/c1-16(15-24(6,7)8)27(14)20(5)17(2)21-18(3)22(25(9,10)11)19(4)23(21)26(27,12)13/h16-23H,15H2,1-14H3/t16?,17?,18?,19?,20?,21-,22?,23?,27?/m0/s1
InChIKeyXHONZLVGNLOCJO-FKMJOFDXSA-N
MW376.71 g/mol
LogP8.56
Rot. Bonds2

About (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene

(3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene (PubChem CID 59827532) has the molecular formula C27H52 and a molecular weight of 376.71 g/mol. Its IUPAC name is (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene.

Molecular Properties

Compound Name(3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
PubChem CID59827532
Molecular FormulaC27H52
Molecular Weight376.71 g/mol
Exact Mass376.41
IUPAC Name(3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
SMILESCC1C(C(C)(C)C)C(C)[C@@H]2C(C)C(C)C(C)(C(C)CC(C)(C)C)C(C)(C)C12
InChIInChI=1S/C27H52/c1-16(15-24(6,7)8)27(14)20(5)17(2)21-18(3)22(25(9,10)11)19(4)23(21)26(27,12)13/h16-23H,15H2,1-14H3/t16?,17?,18?,19?,20?,21-,22?,23?,27?/m0/s1
InChIKeyXHONZLVGNLOCJO-FKMJOFDXSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.71
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene with MolForge

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Related Compounds

(1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 91075149
(1S,2S,3R,3aS,4R,5R,6R,7R,7aR)-1,3,5-tritert-butyl-2,4,6-trimethyl-7-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 90890989
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
1-tert-butyl-2,3-dimethyl-4-propan-2-ylcyclobutane
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CID 90813280
3-tert-butyl-3-(2,4,4-trimethylpentyl)dioxirane
CID 141426039
1,2,2,3-tetramethyl-1-(4,4,5-trimethylhexan-2-yl)cyclobutane
CID 123804520
(3R)-2,5,5-trimethylhexan-3-ol
CID 167343865
2,3-dimethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane
CID 90913515
3,3,7-trimethyl-4-[5,5,5-trifluoro-2,4-dimethyl-4-(trifluoromethyl)pentyl]tricyclo[4.1.0.02,4]heptane
CID 91390271
1-(2,3-dimethylbutan-2-yl)-1,2,2,3,4-pentamethylcyclobutane
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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The IUPAC name of (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene (CID 59827532) is (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene.
What is the SMILES notation for (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The canonical SMILES for (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene is CC1C(C(C)(C)C)C(C)[C@@H]2C(C)C(C)C(C)(C(C)CC(C)(C)C)C(C)(C)C12.
What is the InChIKey of (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The InChIKey is XHONZLVGNLOCJO-FKMJOFDXSA-N. The full InChI is InChI=1S/C27H52/c1-16(15-24(6,7)8)27(14)20(5)17(2)21-18(3)22(25(9,10)11)19(4)23(21)26(27,12)13/h16-23H,15H2,1-14H3/t16?,17?,18?,19?,20?,21-,22?,23?,27?/m0/s1.
What are the key properties of (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
(3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene has a molecular weight of 376.71 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-tert-butyl-6-(4,4-dimethylpentan-2-yl)-1,3,4,5,6,7,7-heptamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene is sourced from PubChem (CID 59827532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).