(4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol

C27H36O7 — CID 102380012

IUPAC(4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
SMILESCC(C)O[C@@H]1O[C@]2(COCc3ccccc3)COC(C)(C)O[C@H]2[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C27H36O7/c1-19(2)32-25-22(28)23(30-16-21-13-9-6-10-14-21)24-27(34-25,18-31-26(3,4)33-24)17-29-15-20-11-7-5-8-12-20/h5-14,19,22-25,28H,15-18H2,1-4H3/t22-,23-,24+,25-,27-/m1/s1
InChIKeyLYJRDCWTJSGPKX-ZANOAUCBSA-N
MW472.58 g/mol
LogP3.82
Rot. Bonds9

About (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol

(4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 102380012) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID102380012
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name(4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
SMILESCC(C)O[C@@H]1O[C@]2(COCc3ccccc3)COC(C)(C)O[C@H]2[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C27H36O7/c1-19(2)32-25-22(28)23(30-16-21-13-9-6-10-14-21)24-27(34-25,18-31-26(3,4)33-24)17-29-15-20-11-7-5-8-12-20/h5-14,19,22-25,28H,15-18H2,1-4H3/t22-,23-,24+,25-,27-/m1/s1
InChIKeyLYJRDCWTJSGPKX-ZANOAUCBSA-N
XLogP3.82
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Related Compounds

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CID 4613554
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
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CID 102309359
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
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CID 10715972
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
(6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol
CID 101011347
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
(1S)-1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol
CID 174093486
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol (CID 102380012) is (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol is CC(C)O[C@@H]1O[C@]2(COCc3ccccc3)COC(C)(C)O[C@H]2[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is LYJRDCWTJSGPKX-ZANOAUCBSA-N. The full InChI is InChI=1S/C27H36O7/c1-19(2)32-25-22(28)23(30-16-21-13-9-6-10-14-21)24-27(34-25,18-31-26(3,4)33-24)17-29-15-20-11-7-5-8-12-20/h5-14,19,22-25,28H,15-18H2,1-4H3/t22-,23-,24+,25-,27-/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
(4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 472.58 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aS)-2,2-dimethyl-8-phenylmethoxy-4a-(phenylmethoxymethyl)-6-propan-2-yloxy-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 102380012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).