(1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene

C18H31Br — CID 11566075

IUPAC(1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(Br)=CCC[C@]12C
InChIInChI=1S/C18H31Br/c1-13(2)7-5-8-14(3)15-10-11-16-17(19)9-6-12-18(15,16)4/h9,13-16H,5-8,10-12H2,1-4H3/t14-,15-,16+,18-/m1/s1
InChIKeyCJKCYBUNWUEBRO-XLMAVXFVSA-N
MW327.35 g/mol
LogP6.55
Rot. Bonds5

About (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene

(1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene (PubChem CID 11566075) has the molecular formula C18H31Br and a molecular weight of 327.35 g/mol. Its IUPAC name is (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene.

Molecular Properties

Compound Name(1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
PubChem CID11566075
Molecular FormulaC18H31Br
Molecular Weight327.35 g/mol
Exact Mass326.16
IUPAC Name(1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(Br)=CCC[C@]12C
InChIInChI=1S/C18H31Br/c1-13(2)7-5-8-14(3)15-10-11-16-17(19)9-6-12-18(15,16)4/h9,13-16H,5-8,10-12H2,1-4H3/t14-,15-,16+,18-/m1/s1
InChIKeyCJKCYBUNWUEBRO-XLMAVXFVSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.35
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192
(4R,5S,9R,10S,13R,14R,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 173263956
(9R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 173249101
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490
9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene
CID 72597191
(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836
(9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(2-methylpropyl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 173248855
(9S,10R,13R,14R,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54362914
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene
CID 175688595
(3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134979494
(10S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70834087
(5R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10791834

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene?
The IUPAC name of (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene (CID 11566075) is (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene.
What is the SMILES notation for (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene?
The canonical SMILES for (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(Br)=CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene?
The InChIKey is CJKCYBUNWUEBRO-XLMAVXFVSA-N. The full InChI is InChI=1S/C18H31Br/c1-13(2)7-5-8-14(3)15-10-11-16-17(19)9-6-12-18(15,16)4/h9,13-16H,5-8,10-12H2,1-4H3/t14-,15-,16+,18-/m1/s1.
What are the key properties of (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene?
(1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene has a molecular weight of 327.35 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene is sourced from PubChem (CID 11566075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).