[10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate

C23H35O8P — CID 139587482

IUPAC[10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate
SMILESCC1C=CC(=O)OC1C=CC(C)(O)C(CC(O)C=CC=CC1CCCCC1)OP(=O)(O)O
InChIInChI=1S/C23H35O8P/c1-17-12-13-22(25)30-20(17)14-15-23(2,26)21(31-32(27,28)29)16-19(24)11-7-6-10-18-8-4-3-5-9-18/h6-7,10-15,17-21,24,26H,3-5,8-9,16H2,1-2H3,(H2,27,28,29)
InChIKeyVVULKSCKRBKZQX-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.33
Rot. Bonds10

About [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate

[10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate (PubChem CID 139587482) has the molecular formula C23H35O8P and a molecular weight of 470.50 g/mol. Its IUPAC name is [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate
PubChem CID139587482
Molecular FormulaC23H35O8P
Molecular Weight470.50 g/mol
Exact Mass470.21
IUPAC Name[10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate
SMILESCC1C=CC(=O)OC1C=CC(C)(O)C(CC(O)C=CC=CC1CCCCC1)OP(=O)(O)O
InChIInChI=1S/C23H35O8P/c1-17-12-13-22(25)30-20(17)14-15-23(2,26)21(31-32(27,28)29)16-19(24)11-7-6-10-18-8-4-3-5-9-18/h6-7,10-15,17-21,24,26H,3-5,8-9,16H2,1-2H3,(H2,27,28,29)
InChIKeyVVULKSCKRBKZQX-UHFFFAOYSA-N
XLogP3.33
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fostriecin
CID 6913994
Fostriecin Sodium
CID 16759606
[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-1-[(2S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-3-methyltrideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 44271360
[(1E,3R,4R,6R,7Z,9Z,11E)-3,6-dihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 44271362
[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 6436285
PD 113270
CID 5477784
[(2E,4R,5R,7R,8Z,10Z,12E)-4,7,14-trihydroxy-4-methyl-5-phosphonooxytetradeca-2,8,10,12-tetraenyl] (Z)-4-hydroxybut-2-enoate
CID 44271327
PD 113271
CID 6439824
Phoslactomycin B
CID 11497184
Phostriecin
CID 45380221
Lactomycin A
CID 139590578
[(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate
CID 139586999

Frequently Asked Questions

What is the IUPAC name of [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate?
The IUPAC name of [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate (CID 139587482) is [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate.
What is the SMILES notation for [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate?
The canonical SMILES for [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate is CC1C=CC(=O)OC1C=CC(C)(O)C(CC(O)C=CC=CC1CCCCC1)OP(=O)(O)O.
What is the InChIKey of [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate?
The InChIKey is VVULKSCKRBKZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35O8P/c1-17-12-13-22(25)30-20(17)14-15-23(2,26)21(31-32(27,28)29)16-19(24)11-7-6-10-18-8-4-3-5-9-18/h6-7,10-15,17-21,24,26H,3-5,8-9,16H2,1-2H3,(H2,27,28,29).
What are the key properties of [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate?
[10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate has a molecular weight of 470.50 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-cyclohexyl-3,6-dihydroxy-3-methyl-1-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)deca-1,7,9-trien-4-yl] dihydrogen phosphate is sourced from PubChem (CID 139587482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).