CID 91312756

C23H39O9P — CID 91312756

IUPAC—
SMILESCC[C@@H](C)COP(=O)(O)OC1C2OC3(CCCCC3)OC2C(O)C2OC3(CCCCC3)OC21
InChIInChI=1S/C23H39O9P/c1-3-15(2)14-27-33(25,26)32-21-19-17(28-22(30-19)10-6-4-7-11-22)16(24)18-20(21)31-23(29-18)12-8-5-9-13-23/h15-21,24H,3-14H2,1-2H3,(H,25,26)/t15-,16?,17?,18?,19?,20?,21?/m1/s1
InChIKeyXIISJHACDJWCCK-QAWAPDBNSA-N
MW490.53 g/mol
LogP3.80
Rot. Bonds6

About CID 91312756

CID 91312756 (PubChem CID 91312756) has the molecular formula C23H39O9P and a molecular weight of 490.53 g/mol.

Molecular Properties

Compound NameCID 91312756
PubChem CID91312756
Molecular FormulaC23H39O9P
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name—
SMILESCC[C@@H](C)COP(=O)(O)OC1C2OC3(CCCCC3)OC2C(O)C2OC3(CCCCC3)OC21
InChIInChI=1S/C23H39O9P/c1-3-15(2)14-27-33(25,26)32-21-19-17(28-22(30-19)10-6-4-7-11-22)16(24)18-20(21)31-23(29-18)12-8-5-9-13-23/h15-21,24H,3-14H2,1-2H3,(H,25,26)/t15-,16?,17?,18?,19?,20?,21?/m1/s1
InChIKeyXIISJHACDJWCCK-QAWAPDBNSA-N
XLogP3.80
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4,4-dimethylcyclohexyl) 2-methylbutyl hydrogen phosphate
CID 20603386
[(3aR,4S,5R,6R,7S,7aS)-7-dibutoxyphosphoryloxy-5,6-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] dibutyl phosphate
CID 101271789
(1R,2S,3S,7S,8S,9S)-11,11-di(propan-2-yl)spiro[4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5,1'-cyclohexane]-2,8-diol
CID 131971280
CID 11406363
CID 11406363
CID 177499786
CID 177499786
(3aS,4R,5R,6S,7R,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 26159467
(4S,5S,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 71315075
(3aS,6R)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 146872901
[(2S)-2-hydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 102506295
fluoro(2-methylbutoxy)phosphinic acid
CID 175014700
(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 90243958
(2S)-1-dimethylphosphoryloxy-2-methylbutane
CID 59885980

Frequently Asked Questions

What is the IUPAC name of CID 91312756?
The IUPAC name of CID 91312756 (CID 91312756) is not available.
What is the SMILES notation for CID 91312756?
The canonical SMILES for CID 91312756 is CC[C@@H](C)COP(=O)(O)OC1C2OC3(CCCCC3)OC2C(O)C2OC3(CCCCC3)OC21.
What is the InChIKey of CID 91312756?
The InChIKey is XIISJHACDJWCCK-QAWAPDBNSA-N. The full InChI is InChI=1S/C23H39O9P/c1-3-15(2)14-27-33(25,26)32-21-19-17(28-22(30-19)10-6-4-7-11-22)16(24)18-20(21)31-23(29-18)12-8-5-9-13-23/h15-21,24H,3-14H2,1-2H3,(H,25,26)/t15-,16?,17?,18?,19?,20?,21?/m1/s1.
What are the key properties of CID 91312756?
CID 91312756 has a molecular weight of 490.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91312756 is sourced from PubChem (CID 91312756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).