[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-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

C34H50O13 — CID 10439417

IUPAC[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-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](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C34H50O13/c1-10-13-14-16-24(38)44-28-26-25(19(5)27(28)45-30(39)18(4)12-3)29-34(41,33(9,40)31(46-29)42-20(6)35)22(43-23(37)15-11-2)17-32(26,8)47-21(7)36/h12,22,26-29,31,40-41H,10-11,13-17H2,1-9H3/b18-12-/t22-,26+,27-,28-,29-,31+,32-,33+,34+/m0/s1
InChIKeyXHTROBZUYNSEQA-RRUFNCLXSA-N
MW666.76 g/mol
LogP3.51
Rot. Bonds12

About [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-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)-2,6-diacetyloxy-4-butanoyloxy-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 10439417) has the molecular formula C34H50O13 and a molecular weight of 666.76 g/mol. Its IUPAC name is [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-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)-2,6-diacetyloxy-4-butanoyloxy-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 CID10439417
Molecular FormulaC34H50O13
Molecular Weight666.76 g/mol
Exact Mass666.33
IUPAC Name[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-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](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C34H50O13/c1-10-13-14-16-24(38)44-28-26-25(19(5)27(28)45-30(39)18(4)12-3)29-34(41,33(9,40)31(46-29)42-20(6)35)22(43-23(37)15-11-2)17-32(26,8)47-21(7)36/h12,22,26-29,31,40-41H,10-11,13-17H2,1-9H3/b18-12-/t22-,26+,27-,28-,29-,31+,32-,33+,34+/m0/s1
InChIKeyXHTROBZUYNSEQA-RRUFNCLXSA-N
XLogP3.51
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 53.51
H-Bond Donors ≤ 52
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 [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-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)-2,6-diacetyloxy-4-butanoyloxy-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)-2,6-diacetyloxy-4-butanoyloxy-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 10439417) is [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-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)-2,6-diacetyloxy-4-butanoyloxy-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)-2,6-diacetyloxy-4-butanoyloxy-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](OC(C)=O)[C@@]1(C)O.
What is the InChIKey of [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-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 XHTROBZUYNSEQA-RRUFNCLXSA-N. The full InChI is InChI=1S/C34H50O13/c1-10-13-14-16-24(38)44-28-26-25(19(5)27(28)45-30(39)18(4)12-3)29-34(41,33(9,40)31(46-29)42-20(6)35)22(43-23(37)15-11-2)17-32(26,8)47-21(7)36/h12,22,26-29,31,40-41H,10-11,13-17H2,1-9H3/b18-12-/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)-2,6-diacetyloxy-4-butanoyloxy-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)-2,6-diacetyloxy-4-butanoyloxy-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 666.76 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-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 10439417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).