4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

C18H27O8P — CID 14217553

IUPAC4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
SMILESCOP(=O)(CC1(O)OC(COCc2ccccc2)C2OC(C)(C)OC21)OC
InChIInChI=1S/C18H27O8P/c1-17(2)25-15-14(11-23-10-13-8-6-5-7-9-13)24-18(19,16(15)26-17)12-27(20,21-3)22-4/h5-9,14-16,19H,10-12H2,1-4H3
InChIKeyUNCOORHTPDAADF-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.30
Rot. Bonds8

About 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol

4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (PubChem CID 14217553) has the molecular formula C18H27O8P and a molecular weight of 402.38 g/mol. Its IUPAC name is 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
PubChem CID14217553
Molecular FormulaC18H27O8P
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
SMILESCOP(=O)(CC1(O)OC(COCc2ccccc2)C2OC(C)(C)OC21)OC
InChIInChI=1S/C18H27O8P/c1-17(2)25-15-14(11-23-10-13-8-6-5-7-9-13)24-18(19,16(15)26-17)12-27(20,21-3)22-4/h5-9,14-16,19H,10-12H2,1-4H3
InChIKeyUNCOORHTPDAADF-UHFFFAOYSA-N
XLogP2.30
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 12994406
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 10881712
methyl N-[[(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]carbamate
CID 11058024
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037
(3'aR,4R,6'R,6'aR)-2',2'-dimethyl-6'-(phenylmethoxymethyl)spiro[1,3-oxazolidine-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2-thione
CID 101131803
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007

Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (CID 14217553) is 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is COP(=O)(CC1(O)OC(COCc2ccccc2)C2OC(C)(C)OC21)OC.
What is the InChIKey of 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
The InChIKey is UNCOORHTPDAADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O8P/c1-17(2)25-15-14(11-23-10-13-8-6-5-7-9-13)24-18(19,16(15)26-17)12-27(20,21-3)22-4/h5-9,14-16,19H,10-12H2,1-4H3.
What are the key properties of 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol?
4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol has a molecular weight of 402.38 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 14217553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).