[(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

C28H54O12P2 — CID 101271789

IUPAC[(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
SMILESCCCCOP(=O)(OCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(OCCCC)OCCCC)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C28H54O12P2/c1-5-9-18-33-41(31,34-19-10-6-2)39-24-22(29)23(30)25(27-26(24)37-28(38-27)16-14-13-15-17-28)40-42(32,35-20-11-7-3)36-21-12-8-4/h22-27,29-30H,5-21H2,1-4H3/t22-,23-,24+,25+,26-,27+/m1/s1
InChIKeyANPXTWXWYOUDIX-RCZYFYQJSA-N
MW644.68 g/mol
LogP6.42
Rot. Bonds20

About [(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

[(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 (PubChem CID 101271789) has the molecular formula C28H54O12P2 and a molecular weight of 644.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101271789
Molecular FormulaC28H54O12P2
Molecular Weight644.68 g/mol
Exact Mass644.31
IUPAC Name[(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
SMILESCCCCOP(=O)(OCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(OCCCC)OCCCC)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C28H54O12P2/c1-5-9-18-33-41(31,34-19-10-6-2)39-24-22(29)23(30)25(27-26(24)37-28(38-27)16-14-13-15-17-28)40-42(32,35-20-11-7-3)36-21-12-8-4/h22-27,29-30H,5-21H2,1-4H3/t22-,23-,24+,25+,26-,27+/m1/s1
InChIKeyANPXTWXWYOUDIX-RCZYFYQJSA-N
XLogP6.42
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 90243958
CID 91312756
CID 91312756
[(3aR,4S,5R,6S,7S,7aR)-5-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-6,7-dihydroxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-4-yl] bis(2-cyanoethyl) phosphate
CID 44552521
(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 125028313
(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
CID 131971311
CID 131971311
dibutyl [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 151990237
CID 11406363
CID 11406363
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCOP(=O)(OCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(OCCCC)OCCCC)[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of [(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?
The InChIKey is ANPXTWXWYOUDIX-RCZYFYQJSA-N. The full InChI is InChI=1S/C28H54O12P2/c1-5-9-18-33-41(31,34-19-10-6-2)39-24-22(29)23(30)25(27-26(24)37-28(38-27)16-14-13-15-17-28)40-42(32,35-20-11-7-3)36-21-12-8-4/h22-27,29-30H,5-21H2,1-4H3/t22-,23-,24+,25+,26-,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 644.68 g/mol, XLogP of 6.42, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101271789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).