7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one

C24H26O8 — CID 59071279

IUPAC7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one
SMILESC=CC[C@]1(C)OC(Oc2ccc3c(O)c(C(=C)C)c(=O)oc3c2C)[C@@H]2OC(=O)O[C@@H]2[C@H]1C
InChIInChI=1S/C24H26O8/c1-7-10-24(6)13(5)19-20(31-23(27)30-19)22(32-24)28-15-9-8-14-17(25)16(11(2)3)21(26)29-18(14)12(15)4/h7-9,13,19-20,22,25H,1-2,10H2,3-6H3/t13-,19-,20-,22?,24+/m1/s1
InChIKeyDBAAXTOZENVKQL-GBZMWBKJSA-N
MW442.46 g/mol
LogP4.45
Rot. Bonds5

About 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one

7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one (PubChem CID 59071279) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one.

Molecular Properties

Compound Name7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one
PubChem CID59071279
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one
SMILESC=CC[C@]1(C)OC(Oc2ccc3c(O)c(C(=C)C)c(=O)oc3c2C)[C@@H]2OC(=O)O[C@@H]2[C@H]1C
InChIInChI=1S/C24H26O8/c1-7-10-24(6)13(5)19-20(31-23(27)30-19)22(32-24)28-15-9-8-14-17(25)16(11(2)3)21(26)29-18(14)12(15)4/h7-9,13,19-20,22,25H,1-2,10H2,3-6H3/t13-,19-,20-,22?,24+/m1/s1
InChIKeyDBAAXTOZENVKQL-GBZMWBKJSA-N
XLogP4.45
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one with MolForge

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Related Compounds

7-[[(6S)-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;7-[[(6S)-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-methyl-3-propanoylchromen-2-one;dihydrate
CID 159055310
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
7-[[(3aR,6S,7S,7aR)-6-ethyl-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one;[(2S,3S,4R,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(Z)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-2-oxochromen-7-yl]oxy-3-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136613595
[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate
CID 159728011
4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one
CID 136648882
ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate
CID 54730173
[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
7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one
CID 173231610
[(3R,4S,5R,6R)-6-[3-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158387393
[(2S,3R,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate;[(2S,3R,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-2-oxochromen-7-yl]oxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 172953766
3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one
CID 131723121
[(2S,3R,4S,5R)-2-ethyl-6-[3-(C-ethyl-N-methoxycarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136623602

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one?
The IUPAC name of 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one (CID 59071279) is 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one.
What is the SMILES notation for 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one?
The canonical SMILES for 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one is C=CC[C@]1(C)OC(Oc2ccc3c(O)c(C(=C)C)c(=O)oc3c2C)[C@@H]2OC(=O)O[C@@H]2[C@H]1C.
What is the InChIKey of 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one?
The InChIKey is DBAAXTOZENVKQL-GBZMWBKJSA-N. The full InChI is InChI=1S/C24H26O8/c1-7-10-24(6)13(5)19-20(31-23(27)30-19)22(32-24)28-15-9-8-14-17(25)16(11(2)3)21(26)29-18(14)12(15)4/h7-9,13,19-20,22,25H,1-2,10H2,3-6H3/t13-,19-,20-,22?,24+/m1/s1.
What are the key properties of 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one?
7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one has a molecular weight of 442.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one is sourced from PubChem (CID 59071279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).