(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate

C19H24O6 — CID 73074582

IUPAC(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
SMILESC=C1C(=O)OC2C=C(COC(C)=O)CCC=C(C)CC(OC(C)=O)C12
InChIInChI=1S/C19H24O6/c1-11-6-5-7-15(10-23-13(3)20)9-17-18(12(2)19(22)25-17)16(8-11)24-14(4)21/h6,9,16-18H,2,5,7-8,10H2,1,3-4H3
InChIKeyLIYFCUIDODNCHV-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.64
Rot. Bonds3

About (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate

(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate (PubChem CID 73074582) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate.

Molecular Properties

Compound Name(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
PubChem CID73074582
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
SMILESC=C1C(=O)OC2C=C(COC(C)=O)CCC=C(C)CC(OC(C)=O)C12
InChIInChI=1S/C19H24O6/c1-11-6-5-7-15(10-23-13(3)20)9-17-18(12(2)19(22)25-17)16(8-11)24-14(4)21/h6,9,16-18H,2,5,7-8,10H2,1,3-4H3
InChIKeyLIYFCUIDODNCHV-UHFFFAOYSA-N
XLogP2.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate?
The IUPAC name of (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate (CID 73074582) is (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate.
What is the SMILES notation for (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate?
The canonical SMILES for (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate is C=C1C(=O)OC2C=C(COC(C)=O)CCC=C(C)CC(OC(C)=O)C12.
What is the InChIKey of (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate?
The InChIKey is LIYFCUIDODNCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-11-6-5-7-15(10-23-13(3)20)9-17-18(12(2)19(22)25-17)16(8-11)24-14(4)21/h6,9,16-18H,2,5,7-8,10H2,1,3-4H3.
What are the key properties of (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate?
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate has a molecular weight of 348.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate is sourced from PubChem (CID 73074582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).