[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate

C34H52O12 — CID 10258740

IUPAC[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H](OCC)[C@@]1(C)O
InChIInChI=1S/C34H52O12/c1-10-14-15-17-24(37)43-28-26-25(20(6)27(28)44-30(38)19(5)12-3)29-34(40,33(9,39)31(45-29)41-13-4)22(42-23(36)16-11-2)18-32(26,8)46-21(7)35/h12,22,26-29,31,39-40H,10-11,13-18H2,1-9H3/b19-12-/t22-,26+,27-,28-,29-,31-,32-,33+,34+/m0/s1
InChIKeyZCNJJXBLADLETA-ARAWRZRDSA-N
MW652.78 g/mol
LogP3.98
Rot. Bonds13

About [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate

[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate (PubChem CID 10258740) has the molecular formula C34H52O12 and a molecular weight of 652.78 g/mol. Its IUPAC name is [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate.

Molecular Properties

Compound Name[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate
PubChem CID10258740
Molecular FormulaC34H52O12
Molecular Weight652.78 g/mol
Exact Mass652.35
IUPAC Name[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H](OCC)[C@@]1(C)O
InChIInChI=1S/C34H52O12/c1-10-14-15-17-24(37)43-28-26-25(20(6)27(28)44-30(38)19(5)12-3)29-34(40,33(9,39)31(45-29)41-13-4)22(42-23(36)16-11-2)18-32(26,8)46-21(7)35/h12,22,26-29,31,39-40H,10-11,13-18H2,1-9H3/b19-12-/t22-,26+,27-,28-,29-,31-,32-,33+,34+/m0/s1
InChIKeyZCNJJXBLADLETA-ARAWRZRDSA-N
XLogP3.98
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate?
The IUPAC name of [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate (CID 10258740) is [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate.
What is the SMILES notation for [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate?
The canonical SMILES for [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H](OCC)[C@@]1(C)O.
What is the InChIKey of [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate?
The InChIKey is ZCNJJXBLADLETA-ARAWRZRDSA-N. The full InChI is InChI=1S/C34H52O12/c1-10-14-15-17-24(37)43-28-26-25(20(6)27(28)44-30(38)19(5)12-3)29-34(40,33(9,39)31(45-29)41-13-4)22(42-23(36)16-11-2)18-32(26,8)46-21(7)35/h12,22,26-29,31,39-40H,10-11,13-18H2,1-9H3/b19-12-/t22-,26+,27-,28-,29-,31-,32-,33+,34+/m0/s1.
What are the key properties of [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate?
[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate has a molecular weight of 652.78 g/mol, XLogP of 3.98, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate is sourced from PubChem (CID 10258740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).