(1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

C30H33O7P — CID 102035206

IUPAC(1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H]3O[C@H](CP(=O)(c4ccccc4)c4ccccc4)OC[C@@H]3O[C@@]2(COCc2ccccc2)O1
InChIInChI=1S/C30H33O7P/c1-29(2)36-28-27-25(35-30(28,37-29)21-32-18-22-12-6-3-7-13-22)19-33-26(34-27)20-38(31,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,25-28H,18-21H2,1-2H3/t25-,26+,27+,28-,30-/m0/s1
InChIKeyJKEKYWZRGKGRPI-YKWXTOPISA-N
MW536.56 g/mol
LogP4.21
Rot. Bonds8

About (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

(1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (PubChem CID 102035206) has the molecular formula C30H33O7P and a molecular weight of 536.56 g/mol. Its IUPAC name is (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
PubChem CID102035206
Molecular FormulaC30H33O7P
Molecular Weight536.56 g/mol
Exact Mass536.20
IUPAC Name(1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H]3O[C@H](CP(=O)(c4ccccc4)c4ccccc4)OC[C@@H]3O[C@@]2(COCc2ccccc2)O1
InChIInChI=1S/C30H33O7P/c1-29(2)36-28-27-25(35-30(28,37-29)21-32-18-22-12-6-3-7-13-22)19-33-26(34-27)20-38(31,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,25-28H,18-21H2,1-2H3/t25-,26+,27+,28-,30-/m0/s1
InChIKeyJKEKYWZRGKGRPI-YKWXTOPISA-N
XLogP4.21
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane with MolForge

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Related Compounds

(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a-(phenylmethoxymethyl)-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 123850397
[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate
CID 10414885
benzyl N-[[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 58649066
benzyl N-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 78426760
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate
CID 16657032
(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 10860699
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine
CID 57053674
(1R,4S,5S,6S)-8,8-dimethyl-2-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
CID 59680938
(3aS,6S,7S,7aS)-7-iodo-2,2-dimethyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101171900

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (CID 102035206) is (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H]3O[C@H](CP(=O)(c4ccccc4)c4ccccc4)OC[C@@H]3O[C@@]2(COCc2ccccc2)O1.
What is the InChIKey of (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The InChIKey is JKEKYWZRGKGRPI-YKWXTOPISA-N. The full InChI is InChI=1S/C30H33O7P/c1-29(2)36-28-27-25(35-30(28,37-29)21-32-18-22-12-6-3-7-13-22)19-33-26(34-27)20-38(31,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,25-28H,18-21H2,1-2H3/t25-,26+,27+,28-,30-/m0/s1.
What are the key properties of (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
(1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane has a molecular weight of 536.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8S,11R)-11-(diphenylphosphorylmethyl)-4,4-dimethyl-6-(phenylmethoxymethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 102035206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).