[(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate

C18H30O7 — CID 174285481

IUPAC[(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate
SMILESCC(=O)OCC1C[C@H]2C(C)C(C)(C(C)=O)O[C@@H]2C(O)[C@H](OC(C)C)O1
InChIInChI=1S/C18H30O7/c1-9(2)23-17-15(21)16-14(7-13(24-17)8-22-12(5)20)10(3)18(6,25-16)11(4)19/h9-10,13-17,21H,7-8H2,1-6H3/t10?,13?,14-,15?,16-,17+,18?/m0/s1
InChIKeyUNXKYPPIKGQZSA-PDHRDBFXSA-N
MW358.43 g/mol
LogP1.45
Rot. Bonds5

About [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate

[(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate (PubChem CID 174285481) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate
PubChem CID174285481
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name[(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate
SMILESCC(=O)OCC1C[C@H]2C(C)C(C)(C(C)=O)O[C@@H]2C(O)[C@H](OC(C)C)O1
InChIInChI=1S/C18H30O7/c1-9(2)23-17-15(21)16-14(7-13(24-17)8-22-12(5)20)10(3)18(6,25-16)11(4)19/h9-10,13-17,21H,7-8H2,1-6H3/t10?,13?,14-,15?,16-,17+,18?/m0/s1
InChIKeyUNXKYPPIKGQZSA-PDHRDBFXSA-N
XLogP1.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate?
The IUPAC name of [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate (CID 174285481) is [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate.
What is the SMILES notation for [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate?
The canonical SMILES for [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate is CC(=O)OCC1C[C@H]2C(C)C(C)(C(C)=O)O[C@@H]2C(O)[C@H](OC(C)C)O1.
What is the InChIKey of [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate?
The InChIKey is UNXKYPPIKGQZSA-PDHRDBFXSA-N. The full InChI is InChI=1S/C18H30O7/c1-9(2)23-17-15(21)16-14(7-13(24-17)8-22-12(5)20)10(3)18(6,25-16)11(4)19/h9-10,13-17,21H,7-8H2,1-6H3/t10?,13?,14-,15?,16-,17+,18?/m0/s1.
What are the key properties of [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate?
[(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate has a molecular weight of 358.43 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate is sourced from PubChem (CID 174285481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).