propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C32H45FO5 — CID 67000004

IUPACpropan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(O)C2Cc3ccccc3C2)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C32H45FO5/c1-22(2)37-31(35)14-6-4-3-5-13-27-26(28(33)21-30(27)38-32-15-9-10-18-36-32)16-17-29(34)25-19-23-11-7-8-12-24(23)20-25/h3,5,7-8,11-12,16-17,22,25-30,32,34H,4,6,9-10,13-15,18-21H2,1-2H3/t26-,27-,28+,29?,30+,32?/m1/s1
InChIKeySDGTXFKKLSIRSI-SHEHSKJOSA-N
MW528.71 g/mol
LogP6.27
Rot. Bonds12

About propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 67000004) has the molecular formula C32H45FO5 and a molecular weight of 528.71 g/mol. Its IUPAC name is propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID67000004
Molecular FormulaC32H45FO5
Molecular Weight528.71 g/mol
Exact Mass528.33
IUPAC Namepropan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(O)C2Cc3ccccc3C2)[C@@H](F)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C32H45FO5/c1-22(2)37-31(35)14-6-4-3-5-13-27-26(28(33)21-30(27)38-32-15-9-10-18-36-32)16-17-29(34)25-19-23-11-7-8-12-24(23)20-25/h3,5,7-8,11-12,16-17,22,25-30,32,34H,4,6,9-10,13-15,18-21H2,1-2H3/t26-,27-,28+,29?,30+,32?/m1/s1
InChIKeySDGTXFKKLSIRSI-SHEHSKJOSA-N
XLogP6.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 67000004) is propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(O)C2Cc3ccccc3C2)[C@@H](F)C[C@@H]1OC1CCCCO1.
What is the InChIKey of propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is SDGTXFKKLSIRSI-SHEHSKJOSA-N. The full InChI is InChI=1S/C32H45FO5/c1-22(2)37-31(35)14-6-4-3-5-13-27-26(28(33)21-30(27)38-32-15-9-10-18-36-32)16-17-29(34)25-19-23-11-7-8-12-24(23)20-25/h3,5,7-8,11-12,16-17,22,25-30,32,34H,4,6,9-10,13-15,18-21H2,1-2H3/t26-,27-,28+,29?,30+,32?/m1/s1.
What are the key properties of propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 528.71 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R,2R,3S,5S)-2-[3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 67000004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).