1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate

C37H56O12 — CID 100929670

IUPAC1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate
SMILESC=CCOC(=O)[C@@H]([C@H](OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)/C=C(\C)C(=O)OCC)[C@@H]1OC(C)(C)O[C@H]([C@H](C)/C=C\C=C(/C)C(=O)OC)[C@H]1C
InChIInChI=1S/C37H56O12/c1-14-19-45-36(42)29(33-26(8)31(48-37(11,12)49-33)21(3)17-16-18-22(4)34(40)43-13)32(47-28(10)39)25(7)30(46-27(9)38)23(5)20-24(6)35(41)44-15-2/h14,16-18,20-21,23,25-26,29-33H,1,15,19H2,2-13H3/b17-16-,22-18+,24-20+/t21-,23+,25-,26-,29+,30+,31-,32-,33-/m1/s1
InChIKeySHYZPFMCESAJIK-MIUAHGNKSA-N
MW692.84 g/mol
LogP5.44
Rot. Bonds17

About 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate

1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate (PubChem CID 100929670) has the molecular formula C37H56O12 and a molecular weight of 692.84 g/mol. Its IUPAC name is 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate
PubChem CID100929670
Molecular FormulaC37H56O12
Molecular Weight692.84 g/mol
Exact Mass692.38
IUPAC Name1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate
SMILESC=CCOC(=O)[C@@H]([C@H](OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)/C=C(\C)C(=O)OCC)[C@@H]1OC(C)(C)O[C@H]([C@H](C)/C=C\C=C(/C)C(=O)OC)[C@H]1C
InChIInChI=1S/C37H56O12/c1-14-19-45-36(42)29(33-26(8)31(48-37(11,12)49-33)21(3)17-16-18-22(4)34(40)43-13)32(47-28(10)39)25(7)30(46-27(9)38)23(5)20-24(6)35(41)44-15-2/h14,16-18,20-21,23,25-26,29-33H,1,15,19H2,2-13H3/b17-16-,22-18+,24-20+/t21-,23+,25-,26-,29+,30+,31-,32-,33-/m1/s1
InChIKeySHYZPFMCESAJIK-MIUAHGNKSA-N
XLogP5.44
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate?
The IUPAC name of 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate (CID 100929670) is 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate.
What is the SMILES notation for 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate?
The canonical SMILES for 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate is C=CCOC(=O)[C@@H]([C@H](OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)/C=C(\C)C(=O)OCC)[C@@H]1OC(C)(C)O[C@H]([C@H](C)/C=C\C=C(/C)C(=O)OC)[C@H]1C.
What is the InChIKey of 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate?
The InChIKey is SHYZPFMCESAJIK-MIUAHGNKSA-N. The full InChI is InChI=1S/C37H56O12/c1-14-19-45-36(42)29(33-26(8)31(48-37(11,12)49-33)21(3)17-16-18-22(4)34(40)43-13)32(47-28(10)39)25(7)30(46-27(9)38)23(5)20-24(6)35(41)44-15-2/h14,16-18,20-21,23,25-26,29-33H,1,15,19H2,2-13H3/b17-16-,22-18+,24-20+/t21-,23+,25-,26-,29+,30+,31-,32-,33-/m1/s1.
What are the key properties of 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate?
1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate has a molecular weight of 692.84 g/mol, XLogP of 5.44, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 9-O-prop-2-enyl (E,4S,5S,6R,7R,8R)-5,7-diacetyloxy-8-[(4R,5R,6R)-6-[(2R,3Z,5E)-7-methoxy-6-methyl-7-oxohepta-3,5-dien-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2,4,6-trimethylnon-2-enedioate is sourced from PubChem (CID 100929670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).