[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate

C21H31FO3 — CID 57373478

IUPAC[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
SMILESCC(=O)OC1CC[C@H]2[C@@H]3CC4OC45CC(F)CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31FO3/c1-12(23)24-17-5-4-15-14-10-18-21(25-18)11-13(22)6-9-20(21,3)16(14)7-8-19(15,17)2/h13-18H,4-11H2,1-3H3/t13?,14-,15-,16-,17?,18?,19-,20+,21?/m0/s1
InChIKeyQICCPWCWEQASDE-FBDPZRLXSA-N
MW350.47 g/mol
LogP4.43
Rot. Bonds1

About [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate

[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate (PubChem CID 57373478) has the molecular formula C21H31FO3 and a molecular weight of 350.47 g/mol. Its IUPAC name is [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
PubChem CID57373478
Molecular FormulaC21H31FO3
Molecular Weight350.47 g/mol
Exact Mass350.23
IUPAC Name[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
SMILESCC(=O)OC1CC[C@H]2[C@@H]3CC4OC45CC(F)CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31FO3/c1-12(23)24-17-5-4-15-14-10-18-21(25-18)11-13(22)6-9-20(21,3)16(14)7-8-19(15,17)2/h13-18H,4-11H2,1-3H3/t13?,14-,15-,16-,17?,18?,19-,20+,21?/m0/s1
InChIKeyQICCPWCWEQASDE-FBDPZRLXSA-N
XLogP4.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate with MolForge

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Related Compounds

[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(1R,2R,5R,7R,9S,11R,12R,15R,16S)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125034485
[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate
CID 15227205
[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671
(15-acetyl-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl) acetate
CID 3338600
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
(2R,5S,7R,9S,15S,16R)-2,15,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 167674349
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate?
The IUPAC name of [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate (CID 57373478) is [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate.
What is the SMILES notation for [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate?
The canonical SMILES for [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate is CC(=O)OC1CC[C@H]2[C@@H]3CC4OC45CC(F)CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate?
The InChIKey is QICCPWCWEQASDE-FBDPZRLXSA-N. The full InChI is InChI=1S/C21H31FO3/c1-12(23)24-17-5-4-15-14-10-18-21(25-18)11-13(22)6-9-20(21,3)16(14)7-8-19(15,17)2/h13-18H,4-11H2,1-3H3/t13?,14-,15-,16-,17?,18?,19-,20+,21?/m0/s1.
What are the key properties of [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate?
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate has a molecular weight of 350.47 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate is sourced from PubChem (CID 57373478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).