(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]

C16H19ClO6 — CID 11267893

IUPAC(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@]2(OC2Cl)[C@H]1OC
InChIInChI=1S/C16H19ClO6/c1-18-12-14(19-2)21-10-8-20-13(9-6-4-3-5-7-9)22-11(10)16(12)15(17)23-16/h3-7,10-15H,8H2,1-2H3/t10-,11-,12+,13-,14+,15?,16+/m1/s1
InChIKeySNVOMPJPIPZJMV-BMAMJUNYSA-N
MW342.78 g/mol
LogP1.82
Rot. Bonds3

About (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]

(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane] (PubChem CID 11267893) has the molecular formula C16H19ClO6 and a molecular weight of 342.78 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane].

Molecular Properties

Compound Name(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]
PubChem CID11267893
Molecular FormulaC16H19ClO6
Molecular Weight342.78 g/mol
Exact Mass342.09
IUPAC Name(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@]2(OC2Cl)[C@H]1OC
InChIInChI=1S/C16H19ClO6/c1-18-12-14(19-2)21-10-8-20-13(9-6-4-3-5-7-9)22-11(10)16(12)15(17)23-16/h3-7,10-15H,8H2,1-2H3/t10-,11-,12+,13-,14+,15?,16+/m1/s1
InChIKeySNVOMPJPIPZJMV-BMAMJUNYSA-N
XLogP1.82
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane] with MolForge

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Related Compounds

(4aR,6R,7S,8aR)-8,8-difluoro-6-methoxy-2-phenyl-7-phenylmethoxy-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 14864651
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(4aR,6R,7R,8R,8aS)-8-formyl-7-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8-carbonitrile
CID 102378037
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532
(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 44721508
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 122228524
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
[(4aR,6S,7S,8R,8aR)-8-acetamido-8-hydroxy-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
CID 122699285
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(2S,4aS,6R,7S,8S,8aR)-8-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 97042179

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]?
The IUPAC name of (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane] (CID 11267893) is (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane].
What is the SMILES notation for (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]?
The canonical SMILES for (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane] is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@]2(OC2Cl)[C@H]1OC.
What is the InChIKey of (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]?
The InChIKey is SNVOMPJPIPZJMV-BMAMJUNYSA-N. The full InChI is InChI=1S/C16H19ClO6/c1-18-12-14(19-2)21-10-8-20-13(9-6-4-3-5-7-9)22-11(10)16(12)15(17)23-16/h3-7,10-15H,8H2,1-2H3/t10-,11-,12+,13-,14+,15?,16+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]?
(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane] has a molecular weight of 342.78 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane] is sourced from PubChem (CID 11267893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).