(1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide

C21H23O8P — CID 25188812

IUPAC(1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
SMILESCOc1ccc([C@@H]2O[P@@](=O)(Oc3ccccc3)O[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]32)cc1
InChIInChI=1S/C21H23O8P/c1-21(2)25-19-18-17(24-20(19)26-21)16(13-9-11-14(23-3)12-10-13)28-30(22,29-18)27-15-7-5-4-6-8-15/h4-12,16-20H,1-3H3/t16-,17+,18-,19+,20+,30+/m0/s1
InChIKeyLMZGGJLRROBVBP-OYHWXLCSSA-N
MW434.38 g/mol
LogP4.22
Rot. Bonds4

About (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide

(1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide (PubChem CID 25188812) has the molecular formula C21H23O8P and a molecular weight of 434.38 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
PubChem CID25188812
Molecular FormulaC21H23O8P
Molecular Weight434.38 g/mol
Exact Mass434.11
IUPAC Name(1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
SMILESCOc1ccc([C@@H]2O[P@@](=O)(Oc3ccccc3)O[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]32)cc1
InChIInChI=1S/C21H23O8P/c1-21(2)25-19-18-17(24-20(19)26-21)16(13-9-11-14(23-3)12-10-13)28-30(22,29-18)27-15-7-5-4-6-8-15/h4-12,16-20H,1-3H3/t16-,17+,18-,19+,20+,30+/m0/s1
InChIKeyLMZGGJLRROBVBP-OYHWXLCSSA-N
XLogP4.22
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide with MolForge

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Related Compounds

(1S,2R,6R,8R,9R,11S)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 25188250
(1S,2R,6R,8R,9R)-9-(4-chlorophenyl)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 102291283
(1R,2S,6S,8S,9R,11R)-9-iodo-11-(4-methoxyphenyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
CID 102171507
(4-methoxyphenyl) (1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11901353
phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11863747
4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 56986398
[(4R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12504152
(1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide
CID 134972878
naphthalen-2-yl (1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 124762801
naphthalen-2-yl (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888673
naphthalen-2-yl (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888676
(1S,2R,6R,8R,9R)-9-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane
CID 102341059

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
The IUPAC name of (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide (CID 25188812) is (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide.
What is the SMILES notation for (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
The canonical SMILES for (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide is COc1ccc([C@@H]2O[P@@](=O)(Oc3ccccc3)O[C@@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]32)cc1.
What is the InChIKey of (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
The InChIKey is LMZGGJLRROBVBP-OYHWXLCSSA-N. The full InChI is InChI=1S/C21H23O8P/c1-21(2)25-19-18-17(24-20(19)26-21)16(13-9-11-14(23-3)12-10-13)28-30(22,29-18)27-15-7-5-4-6-8-15/h4-12,16-20H,1-3H3/t16-,17+,18-,19+,20+,30+/m0/s1.
What are the key properties of (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
(1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide has a molecular weight of 434.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide is sourced from PubChem (CID 25188812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).