(2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol

C22H27O3P — CID 141088257

IUPAC(2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
SMILESCC1(C)C2CC1[C@H](CP(Oc1ccccc1)Oc1ccccc1)[C@H](O)C2
InChIInChI=1S/C22H27O3P/c1-22(2)16-13-20(22)19(21(23)14-16)15-26(24-17-9-5-3-6-10-17)25-18-11-7-4-8-12-18/h3-12,16,19-21,23H,13-15H2,1-2H3/t16?,19-,20?,21+/m0/s1
InChIKeyBSARTUGYJONTNY-DVXGCZRDSA-N
MW370.43 g/mol
LogP5.50
Rot. Bonds6

About (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol

(2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol (PubChem CID 141088257) has the molecular formula C22H27O3P and a molecular weight of 370.43 g/mol. Its IUPAC name is (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
PubChem CID141088257
Molecular FormulaC22H27O3P
Molecular Weight370.43 g/mol
Exact Mass370.17
IUPAC Name(2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
SMILESCC1(C)C2CC1[C@H](CP(Oc1ccccc1)Oc1ccccc1)[C@H](O)C2
InChIInChI=1S/C22H27O3P/c1-22(2)16-13-20(22)19(21(23)14-16)15-26(24-17-9-5-3-6-10-17)25-18-11-7-4-8-12-18/h3-12,16,19-21,23H,13-15H2,1-2H3/t16?,19-,20?,21+/m0/s1
InChIKeyBSARTUGYJONTNY-DVXGCZRDSA-N
XLogP5.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
CID 89350582
2-[(1R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
CID 89350580
(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
CID 10988075
2-[(1S,2R,3S,5S)-3-(9-borabicyclo[3.3.1]nonan-9-yl)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl benzoate
CID 135048472
4-diphenoxyphosphanylbutyl(diphenoxy)phosphane
CID 139899843
[(1S,2R,3R,5R)-6,6-dimethyl-2-(phosphanylmethyl)-3-bicyclo[3.1.1]heptanyl]-methylidene-diphenyl-λ5-phosphane
CID 89352845
9-[(1S,2R,3R,5S)-6,6-dimethyl-2-(2-phenylmethoxyethyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
CID 155885405
[(1S,2S,3S,5R)-6,6-dimethyl-3-[methylidene(diphenyl)-λ5-phosphanyl]-2-bicyclo[3.1.1]heptanyl]methyl-methylidene-diphenyl-λ5-phosphane
CID 89352788
8-diphenoxyphosphanyloctyl(diphenoxy)phosphane
CID 139718936
trans-(1R,3R)-N,2,2-trimethyl-3-phenoxycyclobutan-1-amine
CID 97041991
(2R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-ol
CID 70512661
[(1S,2S,3S,5R)-6,6-dimethyl-2-[[methylidene(diphenyl)-λ5-phosphanyl]methyl]-3-bicyclo[3.1.1]heptanyl] methanesulfonate
CID 89352790

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol?
The IUPAC name of (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol (CID 141088257) is (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol.
What is the SMILES notation for (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol?
The canonical SMILES for (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol is CC1(C)C2CC1[C@H](CP(Oc1ccccc1)Oc1ccccc1)[C@H](O)C2.
What is the InChIKey of (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol?
The InChIKey is BSARTUGYJONTNY-DVXGCZRDSA-N. The full InChI is InChI=1S/C22H27O3P/c1-22(2)16-13-20(22)19(21(23)14-16)15-26(24-17-9-5-3-6-10-17)25-18-11-7-4-8-12-18/h3-12,16,19-21,23H,13-15H2,1-2H3/t16?,19-,20?,21+/m0/s1.
What are the key properties of (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol?
(2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol has a molecular weight of 370.43 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol is sourced from PubChem (CID 141088257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).