8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one

C21H22O5 — CID 162664103

IUPAC8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2OCC(OCc3ccccc3)C(O1)C2OCc1ccccc1
InChIInChI=1S/C21H22O5/c22-19-11-17-20(25-13-16-9-5-2-6-10-16)21(26-19)18(14-24-17)23-12-15-7-3-1-4-8-15/h1-10,17-18,20-21H,11-14H2
InChIKeyBTBPVKOLASACLG-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.87
Rot. Bonds6

About 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one

8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 162664103) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID162664103
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2OCC(OCc3ccccc3)C(O1)C2OCc1ccccc1
InChIInChI=1S/C21H22O5/c22-19-11-17-20(25-13-16-9-5-2-6-10-16)21(26-19)18(14-24-17)23-12-15-7-3-1-4-8-15/h1-10,17-18,20-21H,11-14H2
InChIKeyBTBPVKOLASACLG-UHFFFAOYSA-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

(3aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 156643609
(3S,3aS,6aR)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434850
(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434851
(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 101074774
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
2-[[(3R,3aR,6S,6aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]ethanol
CID 146629320
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
CID 11077127
(3aS,6S,7R,7aS)-6-hydroxy-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrothiopyrano[3,2-b]furan-2-one
CID 71505779
(3aR,4R,7S,7aR)-4-(methoxymethoxy)-7-phenylmethoxy-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 101477369
(3aS,6S,7R,7aR)-4-benzyl-6,7-bis(phenylmethoxy)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
CID 15545459
[(1R,4R,5R,6S,7R)-4,6-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-7-yl] benzoate
CID 154033714
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682

Frequently Asked Questions

What is the IUPAC name of 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 162664103) is 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one is O=C1CC2OCC(OCc3ccccc3)C(O1)C2OCc1ccccc1.
What is the InChIKey of 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is BTBPVKOLASACLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c22-19-11-17-20(25-13-16-9-5-2-6-10-16)21(26-19)18(14-24-17)23-12-15-7-3-1-4-8-15/h1-10,17-18,20-21H,11-14H2.
What are the key properties of 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-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 8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 162664103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).