[(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate

C14H22O5 — CID 101187870

IUPAC[(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)OC(=O)CC[C@@H]2OC1(C)C
InChIInChI=1S/C14H22O5/c1-9(15)17-10-7-8-14(4)11(18-13(10,2)3)5-6-12(16)19-14/h10-11H,5-8H2,1-4H3/t10-,11-,14+/m0/s1
InChIKeyOJMLHFFYSUPDKC-COPLHBTASA-N
MW270.32 g/mol
LogP1.97
Rot. Bonds1

About [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate

[(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate (PubChem CID 101187870) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate.

Molecular Properties

Compound Name[(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate
PubChem CID101187870
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)OC(=O)CC[C@@H]2OC1(C)C
InChIInChI=1S/C14H22O5/c1-9(15)17-10-7-8-14(4)11(18-13(10,2)3)5-6-12(16)19-14/h10-11H,5-8H2,1-4H3/t10-,11-,14+/m0/s1
InChIKeyOJMLHFFYSUPDKC-COPLHBTASA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate with MolForge

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Related Compounds

(1R,2R,5R,6S,9S,10S)-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.02,6]tetradecane-4,13-dione
CID 162923937
(4aS,9aS)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
CID 387919
(1S,3R,6R,8S,11R)-6,11-dimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-one
CID 16071573
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 102432670
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid
CID 134892679
(1S,3S,8R,11R,14R)-1,8,13,13-tetramethyl-14-triethylsilyloxy-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135068618
(1S,3R,8S,11R)-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione
CID 139117866
(1S,3R,8S,11R)-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecane-6,13-dione
CID 139117867
4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
CID 496211
(4aR,6R,9aS)-6-propan-2-yl-3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepin-2-one
CID 11481278
(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411302

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate?
The IUPAC name of [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate (CID 101187870) is [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate.
What is the SMILES notation for [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate?
The canonical SMILES for [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)OC(=O)CC[C@@H]2OC1(C)C.
What is the InChIKey of [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate?
The InChIKey is OJMLHFFYSUPDKC-COPLHBTASA-N. The full InChI is InChI=1S/C14H22O5/c1-9(15)17-10-7-8-14(4)11(18-13(10,2)3)5-6-12(16)19-14/h10-11H,5-8H2,1-4H3/t10-,11-,14+/m0/s1.
What are the key properties of [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate?
[(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate has a molecular weight of 270.32 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,9aR)-6,6,9a-trimethyl-2-oxo-3,4,4a,7,8,9-hexahydropyrano[3,2-b]oxepin-7-yl] acetate is sourced from PubChem (CID 101187870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).