2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate

C30H46O8 — CID 10984320

IUPAC2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate
SMILESC=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@H](CC(=C)COC(C)=O)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C30H46O8/c1-6-7-8-9-10-26-29(4,33)13-11-23-24(36-26)12-14-30(5)27(37-23)17-25-28(38-30)22(32)16-21(35-25)15-19(2)18-34-20(3)31/h6-8,21-28,32-33H,1-2,9-18H2,3-5H3/b8-7-/t21-,22+,23-,24+,25-,26-,27+,28+,29+,30-/m1/s1
InChIKeyIEAXYCKOHGLZTB-OYJZXEIISA-N
MW534.69 g/mol
LogP3.93
Rot. Bonds8

About 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate

2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate (PubChem CID 10984320) has the molecular formula C30H46O8 and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate
PubChem CID10984320
Molecular FormulaC30H46O8
Molecular Weight534.69 g/mol
Exact Mass534.32
IUPAC Name2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate
SMILESC=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@H](CC(=C)COC(C)=O)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)O
InChIInChI=1S/C30H46O8/c1-6-7-8-9-10-26-29(4,33)13-11-23-24(36-26)12-14-30(5)27(37-23)17-25-28(38-30)22(32)16-21(35-25)15-19(2)18-34-20(3)31/h6-8,21-28,32-33H,1-2,9-18H2,3-5H3/b8-7-/t21-,22+,23-,24+,25-,26-,27+,28+,29+,30-/m1/s1
InChIKeyIEAXYCKOHGLZTB-OYJZXEIISA-N
XLogP3.93
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate?
The IUPAC name of 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate (CID 10984320) is 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate.
What is the SMILES notation for 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate?
The canonical SMILES for 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate is C=C/C=C\CC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O)C[C@@H](CC(=C)COC(C)=O)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@]1(C)O.
What is the InChIKey of 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate?
The InChIKey is IEAXYCKOHGLZTB-OYJZXEIISA-N. The full InChI is InChI=1S/C30H46O8/c1-6-7-8-9-10-26-29(4,33)13-11-23-24(36-26)12-14-30(5)27(37-23)17-25-28(38-30)22(32)16-21(35-25)15-19(2)18-34-20(3)31/h6-8,21-28,32-33H,1-2,9-18H2,3-5H3/b8-7-/t21-,22+,23-,24+,25-,26-,27+,28+,29+,30-/m1/s1.
What are the key properties of 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate?
2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate has a molecular weight of 534.69 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate is sourced from PubChem (CID 10984320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).