(4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one

C12H16O3 — CID 139093736

IUPAC(4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one
SMILESO=C1CCCC2=C1C[C@H]1CCCO[C@H]1O2
InChIInChI=1S/C12H16O3/c13-10-4-1-5-11-9(10)7-8-3-2-6-14-12(8)15-11/h8,12H,1-7H2/t8-,12+/m1/s1
InChIKeyNMFGGSRKXOJWPE-PELKAZGASA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds

About (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one

(4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one (PubChem CID 139093736) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one.

Molecular Properties

Compound Name(4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one
PubChem CID139093736
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one
SMILESO=C1CCCC2=C1C[C@H]1CCCO[C@H]1O2
InChIInChI=1S/C12H16O3/c13-10-4-1-5-11-9(10)7-8-3-2-6-14-12(8)15-11/h8,12H,1-7H2/t8-,12+/m1/s1
InChIKeyNMFGGSRKXOJWPE-PELKAZGASA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one with MolForge

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Related Compounds

(1R,9S)-2,13-dioxatricyclo[7.4.0.03,7]tridec-3(7)-en-6-one
CID 360972
2,13-Dioxatricyclo[7.4.0.03,7]tridec-3(7)-en-6-one
CID 494417
2-Ethoxy-7,7-dimethyl-2,3,4,6,7,8-hexahydro-5H-1-benzopyran-5-one
CID 13218025
5-methyl-6-oxo-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromene-8-carboxylic acid
CID 21342029
2-Ethoxy-4-ethyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110539
2-Ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110972
2-Ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90111636
2-Ethoxy-4,4,7,7-tetramethyl-2,3,6,8-tetrahydrochromen-5-one
CID 90111731
2-Butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112481
2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 90112592
2-Ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112676
2-Ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112681

Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one?
The IUPAC name of (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one (CID 139093736) is (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one.
What is the SMILES notation for (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one?
The canonical SMILES for (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one is O=C1CCCC2=C1C[C@H]1CCCO[C@H]1O2.
What is the InChIKey of (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one?
The InChIKey is NMFGGSRKXOJWPE-PELKAZGASA-N. The full InChI is InChI=1S/C12H16O3/c13-10-4-1-5-11-9(10)7-8-3-2-6-14-12(8)15-11/h8,12H,1-7H2/t8-,12+/m1/s1.
What are the key properties of (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one?
(4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one has a molecular weight of 208.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-3,4,4a,5,7,8,9,10a-octahydro-2H-pyrano[2,3-b]chromen-6-one is sourced from PubChem (CID 139093736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).