(3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one

C21H22O5 — CID 10736828

IUPAC(3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one
SMILESO=C1C[C@@]2(CO1)OC[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C21H22O5/c22-19-11-21(15-25-19)20(24-13-17-9-5-2-6-10-17)18(14-26-21)23-12-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2/t18-,20+,21+/m1/s1
InChIKeyKQLHOXUEAVOPLX-GIVPXCGWSA-N
MW354.40 g/mol
LogP2.87
Rot. Bonds6

About (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one

(3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one (PubChem CID 10736828) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name(3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one
PubChem CID10736828
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one
SMILESO=C1C[C@@]2(CO1)OC[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C21H22O5/c22-19-11-21(15-25-19)20(24-13-17-9-5-2-6-10-17)18(14-26-21)23-12-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2/t18-,20+,21+/m1/s1
InChIKeyKQLHOXUEAVOPLX-GIVPXCGWSA-N
XLogP2.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-prop-2-enyloxolane-2-carboxylic acid
CID 10832829
ethane;4-phenylmethoxyoxolan-2-one
CID 143867154
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
(3R,4S,5R)-2-bromo-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 54179875
(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 14427833
(3aR,4R,6aS)-6a-methyl-4-phenylmethoxy-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan
CID 145031681
(3R,4R)-3-iodo-4-phenylmethoxyoxolane
CID 165354577
5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde
CID 23256312
(3R,4R,5R)-3,5-dimethyl-4-phenylmethoxyoxan-2-one
CID 158721610
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one?
The IUPAC name of (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one (CID 10736828) is (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one.
What is the SMILES notation for (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one?
The canonical SMILES for (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one is O=C1C[C@@]2(CO1)OC[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one?
The InChIKey is KQLHOXUEAVOPLX-GIVPXCGWSA-N. The full InChI is InChI=1S/C21H22O5/c22-19-11-21(15-25-19)20(24-13-17-9-5-2-6-10-17)18(14-26-21)23-12-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2/t18-,20+,21+/m1/s1.
What are the key properties of (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one?
(3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one has a molecular weight of 354.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonan-8-one is sourced from PubChem (CID 10736828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).