(3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one

C20H34O5 — CID 162847641

IUPAC(3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
SMILESCC[C@H](C)CO[C@@H]1C[C@@H](CO)CC/C=C(\C)[C@@H](O)[C@H]2OC(=O)[C@H](C)[C@@H]21
InChIInChI=1S/C20H34O5/c1-5-12(2)11-24-16-9-15(10-21)8-6-7-13(3)18(22)19-17(16)14(4)20(23)25-19/h7,12,14-19,21-22H,5-6,8-11H2,1-4H3/b13-7+/t12-,14+,15-,16+,17+,18+,19-/m0/s1
InChIKeyIWFZPNVCTDXDMP-TVOYGJSRSA-N
MW354.49 g/mol
LogP2.69
Rot. Bonds5

About (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one

(3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one (PubChem CID 162847641) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
PubChem CID162847641
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
SMILESCC[C@H](C)CO[C@@H]1C[C@@H](CO)CC/C=C(\C)[C@@H](O)[C@H]2OC(=O)[C@H](C)[C@@H]21
InChIInChI=1S/C20H34O5/c1-5-12(2)11-24-16-9-15(10-21)8-6-7-13(3)18(22)19-17(16)14(4)20(23)25-19/h7,12,14-19,21-22H,5-6,8-11H2,1-4H3/b13-7+/t12-,14+,15-,16+,17+,18+,19-/m0/s1
InChIKeyIWFZPNVCTDXDMP-TVOYGJSRSA-N
XLogP2.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one?
The IUPAC name of (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one (CID 162847641) is (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one.
What is the SMILES notation for (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one?
The canonical SMILES for (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one is CC[C@H](C)CO[C@@H]1C[C@@H](CO)CC/C=C(\C)[C@@H](O)[C@H]2OC(=O)[C@H](C)[C@@H]21.
What is the InChIKey of (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one?
The InChIKey is IWFZPNVCTDXDMP-TVOYGJSRSA-N. The full InChI is InChI=1S/C20H34O5/c1-5-12(2)11-24-16-9-15(10-21)8-6-7-13(3)18(22)19-17(16)14(4)20(23)25-19/h7,12,14-19,21-22H,5-6,8-11H2,1-4H3/b13-7+/t12-,14+,15-,16+,17+,18+,19-/m0/s1.
What are the key properties of (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one?
(3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one has a molecular weight of 354.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4R,6S,9E,11R,11aS)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-4-[(2S)-2-methylbutoxy]-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-2-one is sourced from PubChem (CID 162847641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).