(3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene

C18H32 — CID 70690686

IUPAC(3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2=CCCC[C@@]21C
InChIInChI=1S/C18H32/c1-14(2)8-7-9-15(3)17-12-11-16-10-5-6-13-18(16,17)4/h10,14-15,17H,5-9,11-13H2,1-4H3/t15-,17-,18+/m1/s1
InChIKeyMDPQFSKVDWZCPS-NXHRZFHOSA-N
MW248.45 g/mol
LogP5.98
Rot. Bonds5

About (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene

(3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene (PubChem CID 70690686) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene.

Molecular Properties

Compound Name(3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene
PubChem CID70690686
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name(3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2=CCCC[C@@]21C
InChIInChI=1S/C18H32/c1-14(2)8-7-9-15(3)17-12-11-16-10-5-6-13-18(16,17)4/h10,14-15,17H,5-9,11-13H2,1-4H3/t15-,17-,18+/m1/s1
InChIKeyMDPQFSKVDWZCPS-NXHRZFHOSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene?
The IUPAC name of (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene (CID 70690686) is (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene.
What is the SMILES notation for (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene?
The canonical SMILES for (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene is CC(C)CCC[C@@H](C)[C@H]1CCC2=CCCC[C@@]21C.
What is the InChIKey of (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene?
The InChIKey is MDPQFSKVDWZCPS-NXHRZFHOSA-N. The full InChI is InChI=1S/C18H32/c1-14(2)8-7-9-15(3)17-12-11-16-10-5-6-13-18(16,17)4/h10,14-15,17H,5-9,11-13H2,1-4H3/t15-,17-,18+/m1/s1.
What are the key properties of (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene?
(3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene has a molecular weight of 248.45 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6-hexahydroindene is sourced from PubChem (CID 70690686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).