[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol

C16H22O6 — CID 10881451

IUPAC[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2OC(CO)(CO)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H22O6/c1-15(2)20-12-13(19-8-11-6-4-3-5-7-11)16(9-17,10-18)22-14(12)21-15/h3-7,12-14,17-18H,8-10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyQVXXTLFHRGMIHD-RDBSUJKOSA-N
MW310.35 g/mol
LogP0.80
Rot. Bonds5

About [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol

[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol (PubChem CID 10881451) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
PubChem CID10881451
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2OC(CO)(CO)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H22O6/c1-15(2)20-12-13(19-8-11-6-4-3-5-7-11)16(9-17,10-18)22-14(12)21-15/h3-7,12-14,17-18H,8-10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyQVXXTLFHRGMIHD-RDBSUJKOSA-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 [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
The IUPAC name of [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol (CID 10881451) is [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol.
What is the SMILES notation for [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
The canonical SMILES for [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol is CC1(C)O[C@H]2OC(CO)(CO)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
The InChIKey is QVXXTLFHRGMIHD-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H22O6/c1-15(2)20-12-13(19-8-11-6-4-3-5-7-11)16(9-17,10-18)22-14(12)21-15/h3-7,12-14,17-18H,8-10H2,1-2H3/t12-,13+,14+/m1/s1.
What are the key properties of [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol?
[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol 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 [(3aR,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol is sourced from PubChem (CID 10881451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).