(4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one

C12H20O3 — CID 11469914

IUPAC(4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one
SMILESCC(C)[C@H]1CCC[C@H]2OC(=O)CC[C@@H]2O1
InChIInChI=1S/C12H20O3/c1-8(2)9-4-3-5-10-11(14-9)6-7-12(13)15-10/h8-11H,3-7H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyDMKMVWQJPNLHIH-MXWKQRLJSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds1

About (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one

(4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one (PubChem CID 11469914) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name(4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one
PubChem CID11469914
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one
SMILESCC(C)[C@H]1CCC[C@H]2OC(=O)CC[C@@H]2O1
InChIInChI=1S/C12H20O3/c1-8(2)9-4-3-5-10-11(14-9)6-7-12(13)15-10/h8-11H,3-7H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyDMKMVWQJPNLHIH-MXWKQRLJSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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(5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-one
CID 11099459
(1R,9S,14S,22R)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane-3,7,16,20-tetrone
CID 13402502
4-propan-2-yloxolan-2-one;5-propan-2-yloxolan-2-one
CID 155596266
(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 38988932
(2S)-2-methyl-6-propan-2-yloxane
CID 118613314
5-(1-iodoethyl)oxolan-2-one
CID 101198694
(5R)-5-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
CID 10720614
(4S)-4-propan-2-yloxetan-2-one
CID 11126218
(5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolan-2-one
CID 11488203
(2R,5S)-2,5-di(propan-2-yl)oxolane
CID 12641398
[(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate
CID 11420494

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one?
The IUPAC name of (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one (CID 11469914) is (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one.
What is the SMILES notation for (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one?
The canonical SMILES for (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one is CC(C)[C@H]1CCC[C@H]2OC(=O)CC[C@@H]2O1.
What is the InChIKey of (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one?
The InChIKey is DMKMVWQJPNLHIH-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)9-4-3-5-10-11(14-9)6-7-12(13)15-10/h8-11H,3-7H2,1-2H3/t9-,10-,11+/m1/s1.
What are the key properties of (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one?
(4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,9aR)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one is sourced from PubChem (CID 11469914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).