cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol

C31H34FNO4 — CID 129222543

About cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol

cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol (PubChem CID 129222543) has the molecular formula C31H34FNO4 and a molecular weight of 503.61 g/mol. Its IUPAC name is cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol
• PubChem CID: 129222543
• Molecular Formula: C31H34FNO4
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.25
• IUPAC Name: cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol
• SMILES: Cc1nc(OCC2CCC[C@H](O)[C@@H]2O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1
• InChI: InChI=1S/C31H34FNO4/c1-17-26-14-21-13-23(7-8-25(21)30(17)26)36-16-22-12-19(6-10-27(22)32)24-9-11-29(33-18(24)2)37-15-20-4-3-5-28(34)31(20)35/h6-13,17,20,26,28,30-31,34-35H,3-5,14-16H2,1-2H3/t17-,20?,26-,28-,30-,31+/m0/s1
• InChIKey: LOLZMKZJADJTCI-PRYPDOBISA-N
• XLogP: 5.58
• TPSA: 71.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol?

The IUPAC name of cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol (CID 129222543) is cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol.

What is the SMILES notation for cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol?

The canonical SMILES for cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol is Cc1nc(OCC2CCC[C@H](O)[C@@H]2O)ccc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.

What is the InChIKey of cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol?

The InChIKey is LOLZMKZJADJTCI-PRYPDOBISA-N. The full InChI is InChI=1S/C31H34FNO4/c1-17-26-14-21-13-23(7-8-25(21)30(17)26)36-16-22-12-19(6-10-27(22)32)24-9-11-29(33-18(24)2)37-15-20-4-3-5-28(34)31(20)35/h6-13,17,20,26,28,30-31,34-35H,3-5,14-16H2,1-2H3/t17-,20?,26-,28-,30-,31+/m0/s1.

What are the key properties of cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol?

cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol has a molecular weight of 503.61 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-3-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-6-methyl-2-pyridinyl]oxymethyl]cyclohexane-1,2-diol is sourced from PubChem (CID 129222543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).