(4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene

C9H14O — CID 134883011

IUPAC(4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene
SMILESC1=C2OCCC[C@@H]2CCC1
InChIInChI=1S/C9H14O/c1-2-6-9-8(4-1)5-3-7-10-9/h6,8H,1-5,7H2/t8-/m0/s1
InChIKeyAXFBDFUUEMDQAY-QMMMGPOBSA-N
MW138.21 g/mol
LogP2.48
Rot. Bonds

About (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene

(4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene (PubChem CID 134883011) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene.

Molecular Properties

Compound Name(4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene
PubChem CID134883011
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene
SMILESC1=C2OCCC[C@@H]2CCC1
InChIInChI=1S/C9H14O/c1-2-6-9-8(4-1)5-3-7-10-9/h6,8H,1-5,7H2/t8-/m0/s1
InChIKeyAXFBDFUUEMDQAY-QMMMGPOBSA-N
XLogP2.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene?
The IUPAC name of (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene (CID 134883011) is (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene.
What is the SMILES notation for (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene?
The canonical SMILES for (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene is C1=C2OCCC[C@@H]2CCC1.
What is the InChIKey of (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene?
The InChIKey is AXFBDFUUEMDQAY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14O/c1-2-6-9-8(4-1)5-3-7-10-9/h6,8H,1-5,7H2/t8-/m0/s1.
What are the key properties of (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene?
(4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene has a molecular weight of 138.21 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3,4,4a,5,6,7-hexahydro-2H-chromene is sourced from PubChem (CID 134883011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).