[(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate

C32H50O7 — CID 154972147

IUPAC[(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C(C)C2[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)C(C)(C)[C@]1(C)OC(=O)CCCCC
InChIInChI=1S/C32H50O7/c1-8-10-12-14-25(34)38-29-21(4)27-23(30(5,6)31(29,7)39-26(35)15-13-11-9-2)17-22(19-33)18-32(37)24(27)16-20(3)28(32)36/h16-17,21,23-24,27,29,33,37H,8-15,18-19H2,1-7H3/t21?,23-,24+,27?,29-,31-,32-/m1/s1
InChIKeyXVZRQJVESMRAIX-FKSVBSEFSA-N
MW546.75 g/mol
LogP5.47
Rot. Bonds11

About [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate

[(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate (PubChem CID 154972147) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate.

Molecular Properties

Compound Name[(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate
PubChem CID154972147
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name[(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C(C)C2[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)C(C)(C)[C@]1(C)OC(=O)CCCCC
InChIInChI=1S/C32H50O7/c1-8-10-12-14-25(34)38-29-21(4)27-23(30(5,6)31(29,7)39-26(35)15-13-11-9-2)17-22(19-33)18-32(37)24(27)16-20(3)28(32)36/h16-17,21,23-24,27,29,33,37H,8-15,18-19H2,1-7H3/t21?,23-,24+,27?,29-,31-,32-/m1/s1
InChIKeyXVZRQJVESMRAIX-FKSVBSEFSA-N
XLogP5.47
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate?
The IUPAC name of [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate (CID 154972147) is [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate.
What is the SMILES notation for [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate?
The canonical SMILES for [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate is CCCCCC(=O)O[C@@H]1C(C)C2[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)C(C)(C)[C@]1(C)OC(=O)CCCCC.
What is the InChIKey of [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate?
The InChIKey is XVZRQJVESMRAIX-FKSVBSEFSA-N. The full InChI is InChI=1S/C32H50O7/c1-8-10-12-14-25(34)38-29-21(4)27-23(30(5,6)31(29,7)39-26(35)15-13-11-9-2)17-22(19-33)18-32(37)24(27)16-20(3)28(32)36/h16-17,21,23-24,27,29,33,37H,8-15,18-19H2,1-7H3/t21?,23-,24+,27?,29-,31-,32-/m1/s1.
What are the key properties of [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate?
[(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate has a molecular weight of 546.75 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate is sourced from PubChem (CID 154972147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).