(2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

C28H29FO7 — CID 95162378

IUPAC(2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@@H](F)O[C@@H]3O[C@H](c4ccccc4)O[C@@H]32)cc1
InChIInChI=1S/C28H29FO7/c1-30-21-12-8-18(9-13-21)16-32-23-24(33-17-19-10-14-22(31-2)15-11-19)26(29)35-28-25(23)34-27(36-28)20-6-4-3-5-7-20/h3-15,23-28H,16-17H2,1-2H3/t23-,24-,25-,26+,27-,28-/m1/s1
InChIKeyXVVQXVAIQPLPAO-AVMFAVRISA-N
MW496.53 g/mol
LogP4.94
Rot. Bonds9

About (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

(2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (PubChem CID 95162378) has the molecular formula C28H29FO7 and a molecular weight of 496.53 g/mol. Its IUPAC name is (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.

Molecular Properties

Compound Name(2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
PubChem CID95162378
Molecular FormulaC28H29FO7
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Name(2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@@H](F)O[C@@H]3O[C@H](c4ccccc4)O[C@@H]32)cc1
InChIInChI=1S/C28H29FO7/c1-30-21-12-8-18(9-13-21)16-32-23-24(33-17-19-10-14-22(31-2)15-11-19)26(29)35-28-25(23)34-27(36-28)20-6-4-3-5-7-20/h3-15,23-28H,16-17H2,1-2H3/t23-,24-,25-,26+,27-,28-/m1/s1
InChIKeyXVVQXVAIQPLPAO-AVMFAVRISA-N
XLogP4.94
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran with MolForge

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Related Compounds

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CID 10951949
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860
(4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate
CID 102191031
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2R,4aR,6R,7R,8R,8aR)-2-(4-methoxyphenyl)-6-methyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97302296
(2R,3S,5S)-2-fluoro-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxane
CID 45039283
(4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163285030
(2R,4aR,6R,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 124638624
6-(4-methoxyphenoxy)-2-phenyl-7-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 75059408
(4aR,6R,7S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 90110876
(4aR,6S,7S,8S,8aR)-6-[[(4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-cyclohexyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101141635
(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 24814328

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The IUPAC name of (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (CID 95162378) is (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.
What is the SMILES notation for (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The canonical SMILES for (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is COc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@@H](F)O[C@@H]3O[C@H](c4ccccc4)O[C@@H]32)cc1.
What is the InChIKey of (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The InChIKey is XVVQXVAIQPLPAO-AVMFAVRISA-N. The full InChI is InChI=1S/C28H29FO7/c1-30-21-12-8-18(9-13-21)16-32-23-24(33-17-19-10-14-22(31-2)15-11-19)26(29)35-28-25(23)34-27(36-28)20-6-4-3-5-7-20/h3-15,23-28H,16-17H2,1-2H3/t23-,24-,25-,26+,27-,28-/m1/s1.
What are the key properties of (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
(2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran has a molecular weight of 496.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,5R,6R,7S,7aR)-5-fluoro-6,7-bis[(4-methoxyphenyl)methoxy]-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is sourced from PubChem (CID 95162378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).