4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one

C27H47FO3 — CID 163716044

IUPAC4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one
SMILESCCCCCC1=CCC[C@@H](OC2CCCCO2)[C@H](CCC(=O)C(F)CCCC)C(C)C1
InChIInChI=1S/C27H47FO3/c1-4-6-8-12-22-13-11-15-26(31-27-16-9-10-19-30-27)23(21(3)20-22)17-18-25(29)24(28)14-7-5-2/h13,21,23-24,26-27H,4-12,14-20H2,1-3H3/t21?,23-,24?,26-,27?/m1/s1
InChIKeyKNKNIGOPOQLTJN-HJOSIUSASA-N
MW438.67 g/mol
LogP7.72
Rot. Bonds13

About 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one

4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one (PubChem CID 163716044) has the molecular formula C27H47FO3 and a molecular weight of 438.67 g/mol. Its IUPAC name is 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one.

Molecular Properties

Compound Name4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one
PubChem CID163716044
Molecular FormulaC27H47FO3
Molecular Weight438.67 g/mol
Exact Mass438.35
IUPAC Name4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one
SMILESCCCCCC1=CCC[C@@H](OC2CCCCO2)[C@H](CCC(=O)C(F)CCCC)C(C)C1
InChIInChI=1S/C27H47FO3/c1-4-6-8-12-22-13-11-15-26(31-27-16-9-10-19-30-27)23(21(3)20-22)17-18-25(29)24(28)14-7-5-2/h13,21,23-24,26-27H,4-12,14-20H2,1-3H3/t21?,23-,24?,26-,27?/m1/s1
InChIKeyKNKNIGOPOQLTJN-HJOSIUSASA-N
XLogP7.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 11806698
(1S, 5S, 6R,7R)-3-(4-methoxycarbonylbutyl)-6-[4(RS)-fluoro-3-oxooctyl]-7-tetrahydropyranyloxy-bicyclo[3.3.0]oct-2-ene
CID 18648699
methyl 5-[(3aS,4R,5R,6aS)-4-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 57263057
(1S,2R,3R,5S)-7(E)-(4-methoxycarbonylbutylidene)-2-[4(RS)-fluoro-3-oxooctyl]-3-tetrahydropyranyloxy-bicyclo[3.3.0]octane
CID 86745710
(3R,4aR,7E,11aS)-3-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
CID 11042794
(Z,4S)-12-(2,5-dimethyl-1,3-dioxan-4-yl)-4,5,6,8,10,11-hexamethyltridec-7-en-2-one
CID 70930108
Methyl 8-acetyl-12-(oxan-2-yloxy)-9-prop-1-enylheptadecanoate
CID 164127288
(10S)-8-methyl-10-(oxan-2-yloxy)undec-1-en-6-one
CID 10423922
(4aS,7E,11aR)-1-methoxy-7-methyl-3,4,4a,5,6,9,10,11a-octahydro-1H-cyclonona[c]pyran-11-one
CID 177517746

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one?
The IUPAC name of 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one (CID 163716044) is 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one.
What is the SMILES notation for 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one?
The canonical SMILES for 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one is CCCCCC1=CCC[C@@H](OC2CCCCO2)[C@H](CCC(=O)C(F)CCCC)C(C)C1.
What is the InChIKey of 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one?
The InChIKey is KNKNIGOPOQLTJN-HJOSIUSASA-N. The full InChI is InChI=1S/C27H47FO3/c1-4-6-8-12-22-13-11-15-26(31-27-16-9-10-19-30-27)23(21(3)20-22)17-18-25(29)24(28)14-7-5-2/h13,21,23-24,26-27H,4-12,14-20H2,1-3H3/t21?,23-,24?,26-,27?/m1/s1.
What are the key properties of 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one?
4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one has a molecular weight of 438.67 g/mol, XLogP of 7.72, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(1R,8R)-2-methyl-8-(oxan-2-yloxy)-4-pentylcyclooct-4-en-1-yl]octan-3-one is sourced from PubChem (CID 163716044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).