[(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

C22H30O7 — CID 162997204

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2C/C(COC(C)=O)=C\CC[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C22H30O7/c1-6-13(2)20(24)29-18-11-22(5,26)9-7-8-16(12-27-15(4)23)10-17-19(18)14(3)21(25)28-17/h6,8,17-19,26H,3,7,9-12H2,1-2,4-5H3/b13-6-,16-8+/t17-,18-,19+,22+/m1/s1
InChIKeyHRVXBPPNIAYERQ-VSFJNRFWSA-N
MW406.48 g/mol
LogP2.78
Rot. Bonds4

About [(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

[(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 (PubChem CID 162997204) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162997204
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2C/C(COC(C)=O)=C\CC[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C22H30O7/c1-6-13(2)20(24)29-18-11-22(5,26)9-7-8-16(12-27-15(4)23)10-17-19(18)14(3)21(25)28-17/h6,8,17-19,26H,3,7,9-12H2,1-2,4-5H3/b13-6-,16-8+/t17-,18-,19+,22+/m1/s1
InChIKeyHRVXBPPNIAYERQ-VSFJNRFWSA-N
XLogP2.78
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.78
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'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2C/C(COC(C)=O)=C\CC[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is HRVXBPPNIAYERQ-VSFJNRFWSA-N. The full InChI is InChI=1S/C22H30O7/c1-6-13(2)20(24)29-18-11-22(5,26)9-7-8-16(12-27-15(4)23)10-17-19(18)14(3)21(25)28-17/h6,8,17-19,26H,3,7,9-12H2,1-2,4-5H3/b13-6-,16-8+/t17-,18-,19+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 406.48 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162997204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).