[(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate

C19H24O6 — CID 127050887

IUPAC[(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC/C1=C\CC[C@]2(C)O[C@H]2[C@@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1
InChIInChI=1S/C19H24O6/c1-10(2)17(21)23-9-12-6-5-7-19(4)16(25-19)15(20)14-11(3)18(22)24-13(14)8-12/h6,13-16,20H,1,3,5,7-9H2,2,4H3/b12-6-/t13-,14+,15-,16-,19-/m0/s1
InChIKeySVMXSRCNQMBQQS-GVGLMZFUSA-N
MW348.40 g/mol
LogP1.83
Rot. Bonds3

About [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate

[(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate (PubChem CID 127050887) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate
PubChem CID127050887
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC/C1=C\CC[C@]2(C)O[C@H]2[C@@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1
InChIInChI=1S/C19H24O6/c1-10(2)17(21)23-9-12-6-5-7-19(4)16(25-19)15(20)14-11(3)18(22)24-13(14)8-12/h6,13-16,20H,1,3,5,7-9H2,2,4H3/b12-6-/t13-,14+,15-,16-,19-/m0/s1
InChIKeySVMXSRCNQMBQQS-GVGLMZFUSA-N
XLogP1.83
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate
CID 162853790
(4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-(hydroxymethyl)prop-2-enoate
CID 162891047
[(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
[(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbamate
CID 86567512
(4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-methylpropanoate
CID 162929318
3-O-[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl] 1-O-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] propanedioate
CID 140938687
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 162858452
(10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-methylbutanoate
CID 162953695
(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate
CID 163044755
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[10-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]decyl]carbamate
CID 121390733
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 121390743

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate (CID 127050887) is [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC/C1=C\CC[C@]2(C)O[C@H]2[C@@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1.
What is the InChIKey of [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate?
The InChIKey is SVMXSRCNQMBQQS-GVGLMZFUSA-N. The full InChI is InChI=1S/C19H24O6/c1-10(2)17(21)23-9-12-6-5-7-19(4)16(25-19)15(20)14-11(3)18(22)24-13(14)8-12/h6,13-16,20H,1,3,5,7-9H2,2,4H3/b12-6-/t13-,14+,15-,16-,19-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate?
[(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 127050887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).