(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C9H16 — CID 643588

IUPAC(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC1CC[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m0/s1
InChIKeyBNRNAKTVFSZAFA-IUCAKERBSA-N
MW124.23 g/mol
LogP2.98
Rot. Bonds

About (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 643588) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID643588
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC1CC[C@H]2CCC[C@@H]2C1
InChIInChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m0/s1
InChIKeyBNRNAKTVFSZAFA-IUCAKERBSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 643588) is (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is C1CC[C@H]2CCC[C@@H]2C1.
What is the InChIKey of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is BNRNAKTVFSZAFA-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m0/s1.
What are the key properties of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 124.23 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 643588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).