[4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate

C34H36O10 — CID 123221005

IUPAC[4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Cc2cc3ccc(O[C@@H]4OC(C)(C)[C@H](C)[C@@H]5OC(=O)OC45)c(C)c3oc2=O)cc1CC=C(C)C
InChIInChI=1S/C34H36O10/c1-17(2)8-9-22-14-21(10-13-27(22)39-20(5)35)25(36)16-24-15-23-11-12-26(18(3)28(23)41-31(24)37)40-32-30-29(42-33(38)43-30)19(4)34(6,7)44-32/h8,10-15,19,29-30,32H,9,16H2,1-7H3/t19-,29+,30?,32-/m1/s1
InChIKeyGMMMCYJPCCVMGY-TVLPRSCFSA-N
MW604.65 g/mol
LogP6.01
Rot. Bonds8

About [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate

[4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate (PubChem CID 123221005) has the molecular formula C34H36O10 and a molecular weight of 604.65 g/mol. Its IUPAC name is [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate
PubChem CID123221005
Molecular FormulaC34H36O10
Molecular Weight604.65 g/mol
Exact Mass604.23
IUPAC Name[4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Cc2cc3ccc(O[C@@H]4OC(C)(C)[C@H](C)[C@@H]5OC(=O)OC45)c(C)c3oc2=O)cc1CC=C(C)C
InChIInChI=1S/C34H36O10/c1-17(2)8-9-22-14-21(10-13-27(22)39-20(5)35)25(36)16-24-15-23-11-12-26(18(3)28(23)41-31(24)37)40-32-30-29(42-33(38)43-30)19(4)34(6,7)44-32/h8,10-15,19,29-30,32H,9,16H2,1-7H3/t19-,29+,30?,32-/m1/s1
InChIKeyGMMMCYJPCCVMGY-TVLPRSCFSA-N
XLogP6.01
TPSA127.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate with MolForge

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Related Compounds

7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one
CID 123359960
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one
CID 58214572
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one
CID 58214726
N-[7-[[(4R,7R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]-3-iodo-4-methoxybenzamide
CID 88581532
3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one
CID 162237167
8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one
CID 159745930
N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 88588567
[(3R,4S,5R,6R)-5-hydroxy-6-[4-(2-hydroxyethoxy)-3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 157359067
N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 54707155
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one
CID 58214585
7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one
CID 59071269
sodium 7-[(2R,4R)-4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-4-olate
CID 23713220

Frequently Asked Questions

What is the IUPAC name of [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The IUPAC name of [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate (CID 123221005) is [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate.
What is the SMILES notation for [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The canonical SMILES for [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)Cc2cc3ccc(O[C@@H]4OC(C)(C)[C@H](C)[C@@H]5OC(=O)OC45)c(C)c3oc2=O)cc1CC=C(C)C.
What is the InChIKey of [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The InChIKey is GMMMCYJPCCVMGY-TVLPRSCFSA-N. The full InChI is InChI=1S/C34H36O10/c1-17(2)8-9-22-14-21(10-13-27(22)39-20(5)35)25(36)16-24-15-23-11-12-26(18(3)28(23)41-31(24)37)40-32-30-29(42-33(38)43-30)19(4)34(6,7)44-32/h8,10-15,19,29-30,32H,9,16H2,1-7H3/t19-,29+,30?,32-/m1/s1.
What are the key properties of [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
[4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate has a molecular weight of 604.65 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate is sourced from PubChem (CID 123221005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).