(3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol

C14H18O4 — CID 70920304

IUPAC(3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol
SMILESOC1C2COC(C2)[C@@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C14H18O4/c15-12-10-6-11(17-8-10)13(16)14(12)18-7-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10?,11?,12?,13-,14+/m1/s1
InChIKeyFFKSRBDNLQJPFJ-JJRYREJMSA-N
MW250.29 g/mol
LogP0.71
Rot. Bonds3

About (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol

(3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol (PubChem CID 70920304) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol.

Molecular Properties

Compound Name(3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol
PubChem CID70920304
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol
SMILESOC1C2COC(C2)[C@@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C14H18O4/c15-12-10-6-11(17-8-10)13(16)14(12)18-7-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10?,11?,12?,13-,14+/m1/s1
InChIKeyFFKSRBDNLQJPFJ-JJRYREJMSA-N
XLogP0.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
3-phenylmethoxyoxane-2,4,5-triol
CID 19602254
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
(1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol
CID 100947422
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol?
The IUPAC name of (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol (CID 70920304) is (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol.
What is the SMILES notation for (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol?
The canonical SMILES for (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol is OC1C2COC(C2)[C@@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol?
The InChIKey is FFKSRBDNLQJPFJ-JJRYREJMSA-N. The full InChI is InChI=1S/C14H18O4/c15-12-10-6-11(17-8-10)13(16)14(12)18-7-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10?,11?,12?,13-,14+/m1/s1.
What are the key properties of (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol?
(3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol has a molecular weight of 250.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol is sourced from PubChem (CID 70920304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).