(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane

C21H24O3 — CID 71725331

IUPAC(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
SMILESc1ccc(CO[C@H]2C[C@@H](OCc3ccccc3)[C@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C21H24O3/c1-3-7-16(8-4-1)14-22-20-13-21(19-12-11-18(20)24-19)23-15-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19+,20-,21+
InChIKeyLMOHAKRGDWOFFD-FXELSEDVSA-N
MW324.42 g/mol
LogP4.11
Rot. Bonds6

About (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane

(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane (PubChem CID 71725331) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
PubChem CID71725331
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
SMILESc1ccc(CO[C@H]2C[C@@H](OCc3ccccc3)[C@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C21H24O3/c1-3-7-16(8-4-1)14-22-20-13-21(19-12-11-18(20)24-19)23-15-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19+,20-,21+
InChIKeyLMOHAKRGDWOFFD-FXELSEDVSA-N
XLogP4.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene
CID 11046030
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 14850336
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
(1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene
CID 11110956
(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 67930816
(3aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 156643609
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
(2S,3R,5S,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxane
CID 14133730

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane?
The IUPAC name of (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane (CID 71725331) is (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane is c1ccc(CO[C@H]2C[C@@H](OCc3ccccc3)[C@H]3CC[C@@H]2O3)cc1.
What is the InChIKey of (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane?
The InChIKey is LMOHAKRGDWOFFD-FXELSEDVSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-7-16(8-4-1)14-22-20-13-21(19-12-11-18(20)24-19)23-15-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19+,20-,21+.
What are the key properties of (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane?
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane has a molecular weight of 324.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 71725331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).