(4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran

C12H16O — CID 11171287

IUPAC(4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran
SMILESC1=C[C@H]2CC[C@H]3C=CCO[C@@]32CC1
InChIInChI=1S/C12H16O/c1-2-8-12-10(4-1)6-7-11(12)5-3-9-13-12/h1,3-5,10-11H,2,6-9H2/t10-,11+,12+/m0/s1
InChIKeyCBSXMWHXDDFIFH-QJPTWQEYSA-N
MW176.26 g/mol
LogP2.69
Rot. Bonds

About (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran

(4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran (PubChem CID 11171287) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran.

Molecular Properties

Compound Name(4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran
PubChem CID11171287
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran
SMILESC1=C[C@H]2CC[C@H]3C=CCO[C@@]32CC1
InChIInChI=1S/C12H16O/c1-2-8-12-10(4-1)6-7-11(12)5-3-9-13-12/h1,3-5,10-11H,2,6-9H2/t10-,11+,12+/m0/s1
InChIKeyCBSXMWHXDDFIFH-QJPTWQEYSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran?
The IUPAC name of (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran (CID 11171287) is (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran.
What is the SMILES notation for (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran?
The canonical SMILES for (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran is C1=C[C@H]2CC[C@H]3C=CCO[C@@]32CC1.
What is the InChIKey of (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran?
The InChIKey is CBSXMWHXDDFIFH-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H16O/c1-2-8-12-10(4-1)6-7-11(12)5-3-9-13-12/h1,3-5,10-11H,2,6-9H2/t10-,11+,12+/m0/s1.
What are the key properties of (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran?
(4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran has a molecular weight of 176.26 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,10aR)-4a,5,6,6a,9,10-hexahydro-2H-indeno[7a,1-b]pyran is sourced from PubChem (CID 11171287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).