(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

C9H16O — CID 14065840

IUPAC(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESC1CC[C@@H]2OCCC[C@H]2C1
InChIInChI=1S/C9H16O/c1-2-6-9-8(4-1)5-3-7-10-9/h8-9H,1-7H2/t8-,9+/m1/s1
InChIKeyAXRTUWDQQWPLQU-BDAKNGLRSA-N
MW140.23 g/mol
LogP2.36
Rot. Bonds

About (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (PubChem CID 14065840) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.

Molecular Properties

Compound Name(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
PubChem CID14065840
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESC1CC[C@@H]2OCCC[C@H]2C1
InChIInChI=1S/C9H16O/c1-2-6-9-8(4-1)5-3-7-10-9/h8-9H,1-7H2/t8-,9+/m1/s1
InChIKeyAXRTUWDQQWPLQU-BDAKNGLRSA-N
XLogP2.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Oxadecalin
CID 566114
(2R,4S)-2-cyclohexyl-4-fluorooxane
CID 146168810
trans-3-Oxabicyclo[4.4.0]decane
CID 548877
4-Ethyl-trans-3-oxabicyclo[4,4,0]decane
CID 587014
Dodecahydro-1H-xanthene
CID 12456125
trans-2-Oxadecalin
CID 15062654
2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
CID 487558
(2S,4R)-2-cyclohexyl-4-fluorooxane
CID 11745349
Octahydrochromen-4-ol
CID 13328667
a-Cyclohexyltetrahydropyran
CID 15620793
Dioxabicyclo[4.4.0]decane
CID 53971114
Cyclohexyl-ather
CID 59678177

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The IUPAC name of (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (CID 14065840) is (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.
What is the SMILES notation for (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The canonical SMILES for (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is C1CC[C@@H]2OCCC[C@H]2C1.
What is the InChIKey of (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The InChIKey is AXRTUWDQQWPLQU-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H16O/c1-2-6-9-8(4-1)5-3-7-10-9/h8-9H,1-7H2/t8-,9+/m1/s1.
What are the key properties of (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene has a molecular weight of 140.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is sourced from PubChem (CID 14065840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).