(4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane

C21H36O2 — CID 144653690

IUPAC(4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane
SMILESCC(/C=C/[C@@H]1C[C@H](C)CC(C)(C)O1)=C\C[C@@H]1O[C@H](C)CC[C@@H]1C
InChIInChI=1S/C21H36O2/c1-15(8-12-20-17(3)9-10-18(4)22-20)7-11-19-13-16(2)14-21(5,6)23-19/h7-8,11,16-20H,9-10,12-14H2,1-6H3/b11-7+,15-8+/t16-,17-,18+,19+,20-/m0/s1
InChIKeyGDRWZNFYQRSMNW-XICVZZBYSA-N
MW320.52 g/mol
LogP5.68
Rot. Bonds4

About (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane

(4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane (PubChem CID 144653690) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane.

Molecular Properties

Compound Name(4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane
PubChem CID144653690
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane
SMILESCC(/C=C/[C@@H]1C[C@H](C)CC(C)(C)O1)=C\C[C@@H]1O[C@H](C)CC[C@@H]1C
InChIInChI=1S/C21H36O2/c1-15(8-12-20-17(3)9-10-18(4)22-20)7-11-19-13-16(2)14-21(5,6)23-19/h7-8,11,16-20H,9-10,12-14H2,1-6H3/b11-7+,15-8+/t16-,17-,18+,19+,20-/m0/s1
InChIKeyGDRWZNFYQRSMNW-XICVZZBYSA-N
XLogP5.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane?
The IUPAC name of (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane (CID 144653690) is (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane.
What is the SMILES notation for (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane?
The canonical SMILES for (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane is CC(/C=C/[C@@H]1C[C@H](C)CC(C)(C)O1)=C\C[C@@H]1O[C@H](C)CC[C@@H]1C.
What is the InChIKey of (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane?
The InChIKey is GDRWZNFYQRSMNW-XICVZZBYSA-N. The full InChI is InChI=1S/C21H36O2/c1-15(8-12-20-17(3)9-10-18(4)22-20)7-11-19-13-16(2)14-21(5,6)23-19/h7-8,11,16-20H,9-10,12-14H2,1-6H3/b11-7+,15-8+/t16-,17-,18+,19+,20-/m0/s1.
What are the key properties of (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane?
(4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane has a molecular weight of 320.52 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[(1E,3E)-5-[(2S,3S,6R)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-2,2,4-trimethyloxane is sourced from PubChem (CID 144653690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).