diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane

C26H33O5PS — CID 91738254

IUPACdiphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CSCCP(c1ccccc1)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C26H33O5PS/c1-25(2)28-21-20(27-24-23(22(21)29-25)30-26(3,4)31-24)17-33-16-15-32(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-24H,15-17H2,1-4H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyLKCWROYJYOJHEQ-OYTPZHDJSA-N
MW488.59 g/mol
LogP4.25
Rot. Bonds7

About diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane

diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane (PubChem CID 91738254) has the molecular formula C26H33O5PS and a molecular weight of 488.59 g/mol. Its IUPAC name is diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane.

Molecular Properties

Compound Namediphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane
PubChem CID91738254
Molecular FormulaC26H33O5PS
Molecular Weight488.59 g/mol
Exact Mass488.18
IUPAC Namediphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CSCCP(c1ccccc1)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C26H33O5PS/c1-25(2)28-21-20(27-24-23(22(21)29-25)30-26(3,4)31-24)17-33-16-15-32(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-24H,15-17H2,1-4H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyLKCWROYJYOJHEQ-OYTPZHDJSA-N
XLogP4.25
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane with MolForge

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Related Compounds

(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 71560081
(6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl acetate
CID 73058964
(6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl)oxy-diphenylphosphane
CID 73171902
(4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 102494037
[(3aS,6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 134835533
[(6R)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 134864636
[(6S)-6-tert-butylsulfanyl-7-diphenylphosphanyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 134864703
[(3aR,6R)-6-tert-butylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-diphenylphosphane
CID 134864704
(3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane
CID 134936410
iodo-triphenyl-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-lambda5-phosphane
CID 134969694
[(3aR,6R,7aR)-2,2-dimethyl-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135022561
tert-butyl-diphenyl-[[(3S,4R,6R)-6-[[(6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]-3,4-bis(triethylsilyloxy)oxan-2-yl]methoxy]silane
CID 135022874

Frequently Asked Questions

What is the IUPAC name of diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane?
The IUPAC name of diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane (CID 91738254) is diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane.
What is the SMILES notation for diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane?
The canonical SMILES for diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CSCCP(c1ccccc1)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane?
The InChIKey is LKCWROYJYOJHEQ-OYTPZHDJSA-N. The full InChI is InChI=1S/C26H33O5PS/c1-25(2)28-21-20(27-24-23(22(21)29-25)30-26(3,4)31-24)17-33-16-15-32(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-24H,15-17H2,1-4H3/t20-,21+,22+,23-,24-/m1/s1.
What are the key properties of diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane?
diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane has a molecular weight of 488.59 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[2-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfanyl]ethyl]phosphane is sourced from PubChem (CID 91738254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).