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

C22H30O7 — CID 23229636

IUPAC[(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
SMILESC=C1C(=O)O[C@H]2C/C(COC(C)=O)=C/C/C=C(/COC(=O)CC(C)C)[C@H](O)C[C@H]12
InChIInChI=1S/C22H30O7/c1-13(2)8-21(25)28-12-17-7-5-6-16(11-27-15(4)23)9-20-18(10-19(17)24)14(3)22(26)29-20/h6-7,13,18-20,24H,3,5,8-12H2,1-2,4H3/b16-6-,17-7-/t18-,19-,20+/m1/s1
InChIKeyOPVPNOGTBBMACR-WHVULEBUSA-N
MW406.48 g/mol
LogP2.63
Rot. Bonds6

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

[(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate (PubChem CID 23229636) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
PubChem CID23229636
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
SMILESC=C1C(=O)O[C@H]2C/C(COC(C)=O)=C/C/C=C(/COC(=O)CC(C)C)[C@H](O)C[C@H]12
InChIInChI=1S/C22H30O7/c1-13(2)8-21(25)28-12-17-7-5-6-16(11-27-15(4)23)9-20-18(10-19(17)24)14(3)22(26)29-20/h6-7,13,18-20,24H,3,5,8-12H2,1-2,4H3/b16-6-,17-7-/t18-,19-,20+/m1/s1
InChIKeyOPVPNOGTBBMACR-WHVULEBUSA-N
XLogP2.63
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.63
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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Related Compounds

(10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 3-methylbutanoate
CID 73088941
(1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) 3-methylbutanoate
CID 163043951
[(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
CID 163037209
[(3aR,5S,6E,10Z,11aR)-5-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
CID 163085750
[(3aR,5S,6E,10Z,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162987321
[6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate
CID 162952633
[(3aR,4aS,6S,7S,8R,8aR,9aR)-8-acetyloxy-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
CID 163023106
[(3aS,7S,10E,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
CID 101113851
[6-(acetyloxymethyl)-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl] 3-methylbutanoate
CID 14262484
[(3aR,4aR,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-2,7-dioxo-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate
CID 163014463
[(3aS,4R,6S,9E,11aR)-10-(acetyloxymethyl)-6-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997204
[(6Z,10Z)-10-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 22524725

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate?
The IUPAC name of [(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate (CID 23229636) is [(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate is C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C/C/C=C(/COC(=O)CC(C)C)[C@H](O)C[C@H]12.
What is the InChIKey of [(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate?
The InChIKey is OPVPNOGTBBMACR-WHVULEBUSA-N. The full InChI is InChI=1S/C22H30O7/c1-13(2)8-21(25)28-12-17-7-5-6-16(11-27-15(4)23)9-20-18(10-19(17)24)14(3)22(26)29-20/h6-7,13,18-20,24H,3,5,8-12H2,1-2,4H3/b16-6-,17-7-/t18-,19-,20+/m1/s1.
What are the key properties of [(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate?
[(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate has a molecular weight of 406.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 23229636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).