[(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate

C16H34O19P4 — CID 87740826

IUPAC[(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate
SMILESCCCO[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@]1(CCC)OC(=O)CCC
InChIInChI=1S/C16H34O19P4/c1-4-7-10(17)31-16(8-5-2)14(30-9-6-3)12(33-37(21,22)23)11(32-36(18,19)20)13(34-38(24,25)26)15(16)35-39(27,28)29/h11-15H,4-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/t11-,12-,13+,14+,15-,16+/m0/s1
InChIKeySXASFWWXARVFJK-UGYDUONOSA-N
MW654.32 g/mol
LogP0.59
Rot. Bonds16

About [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate

[(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate (PubChem CID 87740826) has the molecular formula C16H34O19P4 and a molecular weight of 654.32 g/mol. Its IUPAC name is [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate
PubChem CID87740826
Molecular FormulaC16H34O19P4
Molecular Weight654.32 g/mol
Exact Mass654.06
IUPAC Name[(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate
SMILESCCCO[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@]1(CCC)OC(=O)CCC
InChIInChI=1S/C16H34O19P4/c1-4-7-10(17)31-16(8-5-2)14(30-9-6-3)12(33-37(21,22)23)11(32-36(18,19)20)13(34-38(24,25)26)15(16)35-39(27,28)29/h11-15H,4-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/t11-,12-,13+,14+,15-,16+/m0/s1
InChIKeySXASFWWXARVFJK-UGYDUONOSA-N
XLogP0.59
TPSA302.57 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.32
LogP ≤ 50.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate?
The IUPAC name of [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate (CID 87740826) is [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate.
What is the SMILES notation for [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate?
The canonical SMILES for [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate is CCCO[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@]1(CCC)OC(=O)CCC.
What is the InChIKey of [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate?
The InChIKey is SXASFWWXARVFJK-UGYDUONOSA-N. The full InChI is InChI=1S/C16H34O19P4/c1-4-7-10(17)31-16(8-5-2)14(30-9-6-3)12(33-37(21,22)23)11(32-36(18,19)20)13(34-38(24,25)26)15(16)35-39(27,28)29/h11-15H,4-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/t11-,12-,13+,14+,15-,16+/m0/s1.
What are the key properties of [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate?
[(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate has a molecular weight of 654.32 g/mol, XLogP of 0.59, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,5R,6R)-2,3,4,5-tetraphosphonooxy-6-propoxy-1-propylcyclohexyl] butanoate is sourced from PubChem (CID 87740826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).