1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol

C16H22O6 — CID 22308822

IUPAC1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](C(O)CO)[C@@H]2O1
InChIInChI=1S/C16H22O6/c1-16(2)21-13-12(11(18)8-17)20-15(14(13)22-16)19-9-10-6-4-3-5-7-10/h3-7,11-15,17-18H,8-9H2,1-2H3/t11?,12-,13+,14+,15+/m1/s1
InChIKeyNKCNUNUEQRYLNZ-DVAATCQBSA-N
MW310.35 g/mol
LogP0.80
Rot. Bonds5

About 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol

1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol (PubChem CID 22308822) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
PubChem CID22308822
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](C(O)CO)[C@@H]2O1
InChIInChI=1S/C16H22O6/c1-16(2)21-13-12(11(18)8-17)20-15(14(13)22-16)19-9-10-6-4-3-5-7-10/h3-7,11-15,17-18H,8-9H2,1-2H3/t11?,12-,13+,14+,15+/m1/s1
InChIKeyNKCNUNUEQRYLNZ-DVAATCQBSA-N
XLogP0.80
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol with MolForge

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Related Compounds

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(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44559130
1,3-Dioxolane-4-methanol, 2-methyl-2-phenyl-
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CID 11190476

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol?
The IUPAC name of 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol (CID 22308822) is 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol is CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](C(O)CO)[C@@H]2O1.
What is the InChIKey of 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol?
The InChIKey is NKCNUNUEQRYLNZ-DVAATCQBSA-N. The full InChI is InChI=1S/C16H22O6/c1-16(2)21-13-12(11(18)8-17)20-15(14(13)22-16)19-9-10-6-4-3-5-7-10/h3-7,11-15,17-18H,8-9H2,1-2H3/t11?,12-,13+,14+,15+/m1/s1.
What are the key properties of 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol?
1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol has a molecular weight of 310.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol is sourced from PubChem (CID 22308822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).