[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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

C40H60O13 — CID 52949692

IUPAC[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)CCC)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)OC(=O)CCC
InChIInChI=1S/C40H60O13/c1-10-15-16-17-18-22-28(42)49-34-32-31(25(7)33(34)50-36(45)24(6)14-5)35-40(47,39(9,37(46)51-35)53-30(44)21-13-4)26(48-27(41)19-11-2)23-38(32,8)52-29(43)20-12-3/h14,26,32-35,47H,10-13,15-23H2,1-9H3/b24-14-/t26-,32+,33-,34-,35-,38-,39+,40+/m0/s1
InChIKeyHNPKZMPFTORRQD-NGBXUZPPSA-N
MW748.91 g/mol
LogP6.06
Rot. Bonds18

About [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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

[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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 (PubChem CID 52949692) has the molecular formula C40H60O13 and a molecular weight of 748.91 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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
PubChem CID52949692
Molecular FormulaC40H60O13
Molecular Weight748.91 g/mol
Exact Mass748.40
IUPAC Name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)CCC)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)OC(=O)CCC
InChIInChI=1S/C40H60O13/c1-10-15-16-17-18-22-28(42)49-34-32-31(25(7)33(34)50-36(45)24(6)14-5)35-40(47,39(9,37(46)51-35)53-30(44)21-13-4)26(48-27(41)19-11-2)23-38(32,8)52-29(43)20-12-3/h14,26,32-35,47H,10-13,15-23H2,1-9H3/b24-14-/t26-,32+,33-,34-,35-,38-,39+,40+/m0/s1
InChIKeyHNPKZMPFTORRQD-NGBXUZPPSA-N
XLogP6.06
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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?
The IUPAC name of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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 52949692) is [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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.
What is the SMILES notation for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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?
The canonical SMILES for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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 is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(=O)CCC)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)OC(=O)CCC.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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?
The InChIKey is HNPKZMPFTORRQD-NGBXUZPPSA-N. The full InChI is InChI=1S/C40H60O13/c1-10-15-16-17-18-22-28(42)49-34-32-31(25(7)33(34)50-36(45)24(6)14-5)35-40(47,39(9,37(46)51-35)53-30(44)21-13-4)26(48-27(41)19-11-2)23-38(32,8)52-29(43)20-12-3/h14,26,32-35,47H,10-13,15-23H2,1-9H3/b24-14-/t26-,32+,33-,34-,35-,38-,39+,40+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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?
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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 has a molecular weight of 748.91 g/mol, XLogP of 6.06, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,4,6-tri(butanoyloxy)-3a-hydroxy-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 is sourced from PubChem (CID 52949692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).