(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene

C9H14 — CID 12721347

IUPAC(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene
SMILESC1=C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C9H14/c1-2-5-9-7-3-6-8(9)4-1/h3,6,8-9H,1-2,4-5,7H2/t8-,9+/m1/s1
InChIKeyRRXKRASYPHSAPJ-BDAKNGLRSA-N
MW122.21 g/mol
LogP2.75
Rot. Bonds

About (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene

(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene (PubChem CID 12721347) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene.

Molecular Properties

Compound Name(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene
PubChem CID12721347
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene
SMILESC1=C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C9H14/c1-2-5-9-7-3-6-8(9)4-1/h3,6,8-9H,1-2,4-5,7H2/t8-,9+/m1/s1
InChIKeyRRXKRASYPHSAPJ-BDAKNGLRSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.75
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 (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene?
The IUPAC name of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene (CID 12721347) is (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene.
What is the SMILES notation for (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene?
The canonical SMILES for (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene is C1=C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene?
The InChIKey is RRXKRASYPHSAPJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14/c1-2-5-9-7-3-6-8(9)4-1/h3,6,8-9H,1-2,4-5,7H2/t8-,9+/m1/s1.
What are the key properties of (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene?
(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene has a molecular weight of 122.21 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene is sourced from PubChem (CID 12721347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).