(3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene

C16H27BrO — CID 101144714

IUPAC(3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC[C@@H](Br)[C@]2(C)CC[C@H]([C@H](OC)C(C)C)[C@@H]12
InChIInChI=1S/C16H27BrO/c1-10(2)15(18-5)12-8-9-16(4)13(17)7-6-11(3)14(12)16/h10,12-15H,3,6-9H2,1-2,4-5H3/t12-,13+,14+,15+,16-/m0/s1
InChIKeyUFSVFEPQLKIMHO-GCSSGZNBSA-N
MW315.30 g/mol
LogP4.80
Rot. Bonds3

About (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene

(3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 101144714) has the molecular formula C16H27BrO and a molecular weight of 315.30 g/mol. Its IUPAC name is (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID101144714
Molecular FormulaC16H27BrO
Molecular Weight315.30 g/mol
Exact Mass314.12
IUPAC Name(3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CC[C@@H](Br)[C@]2(C)CC[C@H]([C@H](OC)C(C)C)[C@@H]12
InChIInChI=1S/C16H27BrO/c1-10(2)15(18-5)12-8-9-16(4)13(17)7-6-11(3)14(12)16/h10,12-15H,3,6-9H2,1-2,4-5H3/t12-,13+,14+,15+,16-/m0/s1
InChIKeyUFSVFEPQLKIMHO-GCSSGZNBSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene (CID 101144714) is (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CC[C@@H](Br)[C@]2(C)CC[C@H]([C@H](OC)C(C)C)[C@@H]12.
What is the InChIKey of (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is UFSVFEPQLKIMHO-GCSSGZNBSA-N. The full InChI is InChI=1S/C16H27BrO/c1-10(2)15(18-5)12-8-9-16(4)13(17)7-6-11(3)14(12)16/h10,12-15H,3,6-9H2,1-2,4-5H3/t12-,13+,14+,15+,16-/m0/s1.
What are the key properties of (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
(3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 315.30 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7R,7aR)-7-bromo-3-[(1R)-1-methoxy-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 101144714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).