[(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate

C17H26O5 — CID 90662298

IUPAC[(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate
SMILESCC(=O)O[C@]1(C)CCC2[C@H](OC(=O)[C@H]2C)C2C(C)[C@@H](O)CC21
InChIInChI=1S/C17H26O5/c1-8-11-5-6-17(4,22-10(3)18)12-7-13(19)9(2)14(12)15(11)21-16(8)20/h8-9,11-15,19H,5-7H2,1-4H3/t8-,9?,11?,12?,13-,14?,15-,17+/m0/s1
InChIKeyZTBZCOXVNCZCFN-NEYPBSLTSA-N
MW310.39 g/mol
LogP1.91
Rot. Bonds1

About [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate

[(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate (PubChem CID 90662298) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate.

Molecular Properties

Compound Name[(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate
PubChem CID90662298
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate
SMILESCC(=O)O[C@]1(C)CCC2[C@H](OC(=O)[C@H]2C)C2C(C)[C@@H](O)CC21
InChIInChI=1S/C17H26O5/c1-8-11-5-6-17(4,22-10(3)18)12-7-13(19)9(2)14(12)15(11)21-16(8)20/h8-9,11-15,19H,5-7H2,1-4H3/t8-,9?,11?,12?,13-,14?,15-,17+/m0/s1
InChIKeyZTBZCOXVNCZCFN-NEYPBSLTSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate?
The IUPAC name of [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate (CID 90662298) is [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate.
What is the SMILES notation for [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate?
The canonical SMILES for [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate is CC(=O)O[C@]1(C)CCC2[C@H](OC(=O)[C@H]2C)C2C(C)[C@@H](O)CC21.
What is the InChIKey of [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate?
The InChIKey is ZTBZCOXVNCZCFN-NEYPBSLTSA-N. The full InChI is InChI=1S/C17H26O5/c1-8-11-5-6-17(4,22-10(3)18)12-7-13(19)9(2)14(12)15(11)21-16(8)20/h8-9,11-15,19H,5-7H2,1-4H3/t8-,9?,11?,12?,13-,14?,15-,17+/m0/s1.
What are the key properties of [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate?
[(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate has a molecular weight of 310.39 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R,8S,9S,9bS)-8-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-6-yl] acetate is sourced from PubChem (CID 90662298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).