[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate

C26H34O10 — CID 14779516

IUPAC[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate
SMILESCC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H](OC(=O)C=C(C)C)C[C@](C)(OC(C)=O)[C@H]21
InChIInChI=1S/C26H34O10/c1-12(2)9-19(30)33-18-11-25(7,35-15(5)28)21-17(32-14(4)27)10-13(3)20(21)23-22(18)26(8,24(31)34-23)36-16(6)29/h9-10,17-18,20-23H,11H2,1-8H3/t17-,18+,20-,21+,22-,23+,25+,26+/m1/s1
InChIKeyVWPAUOAIYXYRNM-XVFPEDIHSA-N
MW506.55 g/mol
LogP2.58
Rot. Bonds5

About [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate

[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate (PubChem CID 14779516) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate
PubChem CID14779516
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate
SMILESCC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H](OC(=O)C=C(C)C)C[C@](C)(OC(C)=O)[C@H]21
InChIInChI=1S/C26H34O10/c1-12(2)9-19(30)33-18-11-25(7,35-15(5)28)21-17(32-14(4)27)10-13(3)20(21)23-22(18)26(8,24(31)34-23)36-16(6)29/h9-10,17-18,20-23H,11H2,1-8H3/t17-,18+,20-,21+,22-,23+,25+,26+/m1/s1
InChIKeyVWPAUOAIYXYRNM-XVFPEDIHSA-N
XLogP2.58
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate (CID 14779516) is [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate is CC(=O)O[C@@H]1C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](C)(OC(C)=O)[C@@H]3[C@@H](OC(=O)C=C(C)C)C[C@](C)(OC(C)=O)[C@H]21.
What is the InChIKey of [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate?
The InChIKey is VWPAUOAIYXYRNM-XVFPEDIHSA-N. The full InChI is InChI=1S/C26H34O10/c1-12(2)9-19(30)33-18-11-25(7,35-15(5)28)21-17(32-14(4)27)10-13(3)20(21)23-22(18)26(8,24(31)34-23)36-16(6)29/h9-10,17-18,20-23H,11H2,1-8H3/t17-,18+,20-,21+,22-,23+,25+,26+/m1/s1.
What are the key properties of [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate?
[(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate has a molecular weight of 506.55 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aR,7R,9aS,9bS)-3,6,7-triacetyloxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 14779516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).