[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate

C30H51O4P — CID 102330427

IUPAC[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)(O)O)[C@@]1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H51O4P/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-34-35(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1
InChIKeyGPKFJNOMPPCLGX-VYCBRMPGSA-N
MW506.71 g/mol
LogP9.24
Rot. Bonds16

About [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate

[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate (PubChem CID 102330427) has the molecular formula C30H51O4P and a molecular weight of 506.71 g/mol. Its IUPAC name is [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate
PubChem CID102330427
Molecular FormulaC30H51O4P
Molecular Weight506.71 g/mol
Exact Mass506.35
IUPAC Name[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)(O)O)[C@@]1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H51O4P/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-34-35(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1
InChIKeyGPKFJNOMPPCLGX-VYCBRMPGSA-N
XLogP9.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate?
The IUPAC name of [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate (CID 102330427) is [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate is CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)(O)O)[C@@]1(C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate?
The InChIKey is GPKFJNOMPPCLGX-VYCBRMPGSA-N. The full InChI is InChI=1S/C30H51O4P/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-34-35(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1.
What are the key properties of [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate?
[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate has a molecular weight of 506.71 g/mol, XLogP of 9.24, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate is sourced from PubChem (CID 102330427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).