[4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate

C32H30O9 — CID 15839852

IUPAC[4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate
SMILESC=CC[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC(=O)OCc4ccccc4)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
InChIInChI=1S/C32H30O9/c1-4-8-20-21-13-24-25(40-17-39-24)14-22(21)28(29-23(20)16-37-31(29)33)19-11-26(35-2)30(27(12-19)36-3)41-32(34)38-15-18-9-6-5-7-10-18/h4-7,9-14,20,23,28-29H,1,8,15-17H2,2-3H3/t20-,23-,28-,29+/m1/s1
InChIKeyCQDWHYMZMQNCPH-YWZSZGKRSA-N
MW558.58 g/mol
LogP5.74
Rot. Bonds8

About [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate

[4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate (PubChem CID 15839852) has the molecular formula C32H30O9 and a molecular weight of 558.58 g/mol. Its IUPAC name is [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate.

Molecular Properties

Compound Name[4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate
PubChem CID15839852
Molecular FormulaC32H30O9
Molecular Weight558.58 g/mol
Exact Mass558.19
IUPAC Name[4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate
SMILESC=CC[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC(=O)OCc4ccccc4)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
InChIInChI=1S/C32H30O9/c1-4-8-20-21-13-24-25(40-17-39-24)14-22(21)28(29-23(20)16-37-31(29)33)19-11-26(35-2)30(27(12-19)36-3)41-32(34)38-15-18-9-6-5-7-10-18/h4-7,9-14,20,23,28-29H,1,8,15-17H2,2-3H3/t20-,23-,28-,29+/m1/s1
InChIKeyCQDWHYMZMQNCPH-YWZSZGKRSA-N
XLogP5.74
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate with MolForge

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Related Compounds

benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate
CID 67269804
[4-[(5S,5aR,8aR,9R)-5-ethylsulfanyl-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
CID 11319169
(5S,5aR,8aR,9S)-5-phenylmethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 15168370
[4-[(5S,5aS,8aR,9R)-5-[3-(dimethylamino)propyl-methylcarbamoyl]oxy-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
CID 11377377
[4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
CID 175674966
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 45371563
N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 75112223
[(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 23258767
[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aR)-7-hydroxy-2-methyl-8-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
CID 10440365
[(2R,4aR,6R,7R,8S,8aS)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10056276
benzyl 2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]-3-phenylpropanoate
CID 100928112
[(2R,3S,4S,6R)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-4-azido-2-(azidomethyl)oxan-3-yl] 2-azidoacetate
CID 10795506

Frequently Asked Questions

What is the IUPAC name of [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate?
The IUPAC name of [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate (CID 15839852) is [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate.
What is the SMILES notation for [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate?
The canonical SMILES for [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate is C=CC[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC(=O)OCc4ccccc4)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3.
What is the InChIKey of [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate?
The InChIKey is CQDWHYMZMQNCPH-YWZSZGKRSA-N. The full InChI is InChI=1S/C32H30O9/c1-4-8-20-21-13-24-25(40-17-39-24)14-22(21)28(29-23(20)16-37-31(29)33)19-11-26(35-2)30(27(12-19)36-3)41-32(34)38-15-18-9-6-5-7-10-18/h4-7,9-14,20,23,28-29H,1,8,15-17H2,2-3H3/t20-,23-,28-,29+/m1/s1.
What are the key properties of [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate?
[4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate has a molecular weight of 558.58 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5R,5aR,8aR,9S)-6-oxo-9-prop-2-enyl-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] benzyl carbonate is sourced from PubChem (CID 15839852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).