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

C19H24O7 — CID 14466092

IUPAC[(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\COC(C)=O)C[C@H](O)[C@@H]12
InChIInChI=1S/C19H24O7/c1-11-18-16(22)7-14(9-24-12(2)20)5-4-6-15(10-25-13(3)21)8-17(18)26-19(11)23/h5,8,16-18,22H,1,4,6-7,9-10H2,2-3H3/b14-5-,15-8-/t16-,17+,18+/m0/s1
InChIKeyMSFWFRHMADFLNO-SFTKYHCRSA-N
MW364.39 g/mol
LogP1.61
Rot. Bonds4

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

[(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate (PubChem CID 14466092) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is [(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
PubChem CID14466092
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\COC(C)=O)C[C@H](O)[C@@H]12
InChIInChI=1S/C19H24O7/c1-11-18-16(22)7-14(9-24-12(2)20)5-4-6-15(10-25-13(3)21)8-17(18)26-19(11)23/h5,8,16-18,22H,1,4,6-7,9-10H2,2-3H3/b14-5-,15-8-/t16-,17+,18+/m0/s1
InChIKeyMSFWFRHMADFLNO-SFTKYHCRSA-N
XLogP1.61
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate?
The IUPAC name of [(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate (CID 14466092) is [(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate.
What is the SMILES notation for [(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate is C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\COC(C)=O)C[C@H](O)[C@@H]12.
What is the InChIKey of [(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate?
The InChIKey is MSFWFRHMADFLNO-SFTKYHCRSA-N. The full InChI is InChI=1S/C19H24O7/c1-11-18-16(22)7-14(9-24-12(2)20)5-4-6-15(10-25-13(3)21)8-17(18)26-19(11)23/h5,8,16-18,22H,1,4,6-7,9-10H2,2-3H3/b14-5-,15-8-/t16-,17+,18+/m0/s1.
What are the key properties of [(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate?
[(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate has a molecular weight of 364.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate is sourced from PubChem (CID 14466092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).