(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

C15H27ClO5 — CID 132524983

IUPAC(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESCO[C@H]1O[C@H]2[C@@H](O[C@H](CC(C)C)C[C@@H]2Cl)[C@H](OC)[C@H]1OC
InChIInChI=1S/C15H27ClO5/c1-8(2)6-9-7-10(16)11-13(20-9)12(17-3)14(18-4)15(19-5)21-11/h8-15H,6-7H2,1-5H3/t9-,10+,11-,12+,13-,14-,15+/m1/s1
InChIKeyCPUMGWZGVILZRR-LJJRGKOZSA-N
MW322.83 g/mol
LogP2.20
Rot. Bonds5

About (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 132524983) has the molecular formula C15H27ClO5 and a molecular weight of 322.83 g/mol. Its IUPAC name is (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID132524983
Molecular FormulaC15H27ClO5
Molecular Weight322.83 g/mol
Exact Mass322.15
IUPAC Name(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESCO[C@H]1O[C@H]2[C@@H](O[C@H](CC(C)C)C[C@@H]2Cl)[C@H](OC)[C@H]1OC
InChIInChI=1S/C15H27ClO5/c1-8(2)6-9-7-10(16)11-13(20-9)12(17-3)14(18-4)15(19-5)21-11/h8-15H,6-7H2,1-5H3/t9-,10+,11-,12+,13-,14-,15+/m1/s1
InChIKeyCPUMGWZGVILZRR-LJJRGKOZSA-N
XLogP2.20
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The IUPAC name of (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 132524983) is (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.
What is the SMILES notation for (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The canonical SMILES for (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is CO[C@H]1O[C@H]2[C@@H](O[C@H](CC(C)C)C[C@@H]2Cl)[C@H](OC)[C@H]1OC.
What is the InChIKey of (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is CPUMGWZGVILZRR-LJJRGKOZSA-N. The full InChI is InChI=1S/C15H27ClO5/c1-8(2)6-9-7-10(16)11-13(20-9)12(17-3)14(18-4)15(19-5)21-11/h8-15H,6-7H2,1-5H3/t9-,10+,11-,12+,13-,14-,15+/m1/s1.
What are the key properties of (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 322.83 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,4aS,6R,8S,8aS)-8-chloro-2,3,4-trimethoxy-6-(2-methylpropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 132524983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).