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

C10H16IO6P — CID 102010840

IUPAC(1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OP(C)(=O)O[C@@H]3CI)[C@H]2O1
InChIInChI=1S/C10H16IO6P/c1-10(2)14-8-7-6(13-9(8)15-10)5(4-11)16-18(3,12)17-7/h5-9H,4H2,1-3H3/t5-,6-,7+,8-,9-,18?/m1/s1
InChIKeyCOJOCBCCQGELPU-KICZKRAESA-N
MW390.11 g/mol
LogP1.90
Rot. Bonds1

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

(1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide (PubChem CID 102010840) has the molecular formula C10H16IO6P and a molecular weight of 390.11 g/mol. Its IUPAC name is (1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide.

Molecular Properties

Compound Name(1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
PubChem CID102010840
Molecular FormulaC10H16IO6P
Molecular Weight390.11 g/mol
Exact Mass389.97
IUPAC Name(1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OP(C)(=O)O[C@@H]3CI)[C@H]2O1
InChIInChI=1S/C10H16IO6P/c1-10(2)14-8-7-6(13-9(8)15-10)5(4-11)16-18(3,12)17-7/h5-9H,4H2,1-3H3/t5-,6-,7+,8-,9-,18?/m1/s1
InChIKeyCOJOCBCCQGELPU-KICZKRAESA-N
XLogP1.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.11
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 101334742
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
3-[[(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate
CID 11906179
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(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 11885604
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
(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 11885600
(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 14541401
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
The IUPAC name of (1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide (CID 102010840) is (1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-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,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
The canonical SMILES for (1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide is CC1(C)O[C@H]2O[C@H]3[C@H](OP(C)(=O)O[C@@H]3CI)[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
The InChIKey is COJOCBCCQGELPU-KICZKRAESA-N. The full InChI is InChI=1S/C10H16IO6P/c1-10(2)14-8-7-6(13-9(8)15-10)5(4-11)16-18(3,12)17-7/h5-9H,4H2,1-3H3/t5-,6-,7+,8-,9-,18?/m1/s1.
What are the key properties of (1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide?
(1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide has a molecular weight of 390.11 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9S)-9-(iodomethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide is sourced from PubChem (CID 102010840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).