[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate

C21H28O10 — CID 118614817

IUPAC[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2C(=C(C)C(=O)[C@H]2O)[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O
InChIInChI=1S/C21H28O10/c1-6-7-12(23)29-11-8-19(4,31-10(3)22)14-13(9(2)15(24)16(14)25)17-21(11,28)20(5,27)18(26)30-17/h11,14,16-17,25,27-28H,6-8H2,1-5H3/t11-,14+,16-,17-,19-,20+,21+/m0/s1
InChIKeyBMMBETVHTOZZRX-IAZPPFERSA-N
MW440.45 g/mol
LogP-0.29
Rot. Bonds4

About [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate

[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate (PubChem CID 118614817) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate
PubChem CID118614817
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2C(=C(C)C(=O)[C@H]2O)[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O
InChIInChI=1S/C21H28O10/c1-6-7-12(23)29-11-8-19(4,31-10(3)22)14-13(9(2)15(24)16(14)25)17-21(11,28)20(5,27)18(26)30-17/h11,14,16-17,25,27-28H,6-8H2,1-5H3/t11-,14+,16-,17-,19-,20+,21+/m0/s1
InChIKeyBMMBETVHTOZZRX-IAZPPFERSA-N
XLogP-0.29
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate with MolForge

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Related Compounds

[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 4-oxooctanoate
CID 171418679
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
CID 153317022
[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a,8-trihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] butanoate;[(3S,3aR,4S,6S,6aS,8R,9bS)-3,3a,4-trihydroxy-3,6,8,9-tetramethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-6-yl] acetate
CID 161446444
[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
CID 153317013
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 16753551
[6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
CID 163085118
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 118699205
[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] 5-methylheptanoate
CID 153317023
[6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate
CID 102151362
[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-4-hydroxyphenyl)propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 90273514
[(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 161373067
[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
CID 10436703

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate?
The IUPAC name of [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate (CID 118614817) is [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate is CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2C(=C(C)C(=O)[C@H]2O)[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate?
The InChIKey is BMMBETVHTOZZRX-IAZPPFERSA-N. The full InChI is InChI=1S/C21H28O10/c1-6-7-12(23)29-11-8-19(4,31-10(3)22)14-13(9(2)15(24)16(14)25)17-21(11,28)20(5,27)18(26)30-17/h11,14,16-17,25,27-28H,6-8H2,1-5H3/t11-,14+,16-,17-,19-,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate?
[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate has a molecular weight of 440.45 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a,7-trihydroxy-3,6,9-trimethyl-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl] butanoate is sourced from PubChem (CID 118614817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).