(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one

C14H16O5 — CID 12898974

IUPAC(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2CC1=O
InChIInChI=1S/C14H16O5/c1-16-14-10(15)7-11-12(19-14)8-17-13(18-11)9-5-3-2-4-6-9/h2-6,11-14H,7-8H2,1H3/t11-,12+,13?,14-/m0/s1
InChIKeyNLORBPWCQQWHQK-PIGZVRMJSA-N
MW264.28 g/mol
LogP1.43
Rot. Bonds2

About (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one

(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one (PubChem CID 12898974) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one.

Molecular Properties

Compound Name(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
PubChem CID12898974
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2CC1=O
InChIInChI=1S/C14H16O5/c1-16-14-10(15)7-11-12(19-14)8-17-13(18-11)9-5-3-2-4-6-9/h2-6,11-14H,7-8H2,1H3/t11-,12+,13?,14-/m0/s1
InChIKeyNLORBPWCQQWHQK-PIGZVRMJSA-N
XLogP1.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2,3-anhydro-4,6-O-benzylidenehexopyranoside
CID 97796
(-)-(S)-2-Benzyloxy-1-[(2S,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24746756
(+)-(S)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24746757
(+)-(R)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747741
(-)-(S)-2-Benzyloxy-1-[(2S,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747742
Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
Diethyl 2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 496418
(+)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-ethanone
CID 16745981
(+)-(S)-1-Benzyloxy-4-hydroxy-6,6-dimethoxy-hexan-2-one
CID 16745985
(-)-(R)-1-Benzyloxy-4-hydroxy-6,6-dimethoxy-hexan-2-one
CID 16746018
(-)-2-Benzyloxy-1-[(2S,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-ethanone
CID 16746019
(-)-2-Benzyloxy-1-[(2S,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-ethanone
CID 23640760

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one?
The IUPAC name of (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one (CID 12898974) is (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one.
What is the SMILES notation for (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one?
The canonical SMILES for (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2CC1=O.
What is the InChIKey of (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one?
The InChIKey is NLORBPWCQQWHQK-PIGZVRMJSA-N. The full InChI is InChI=1S/C14H16O5/c1-16-14-10(15)7-11-12(19-14)8-17-13(18-11)9-5-3-2-4-6-9/h2-6,11-14H,7-8H2,1H3/t11-,12+,13?,14-/m0/s1.
What are the key properties of (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one?
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one has a molecular weight of 264.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one is sourced from PubChem (CID 12898974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).