(3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione

C24H31FO6 — CID 163676238

IUPAC(3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione
SMILESCC1=C=C[C@@H](O)[C@H](C)C[C@@](C)(O)C(=O)[C@H](F)[C@@H](OCc2ccccc2)[C@@H](C)C(=O)OC1
InChIInChI=1S/C24H31FO6/c1-15-10-11-19(26)16(2)12-24(4,29)22(27)20(25)21(17(3)23(28)31-13-15)30-14-18-8-6-5-7-9-18/h5-9,11,16-17,19-21,26,29H,12-14H2,1-4H3/t10?,16-,17-,19-,20-,21+,24-/m1/s1
InChIKeyJGYHSJPHMLFPPZ-NJJISTIKSA-N
MW434.50 g/mol
LogP2.91
Rot. Bonds3

About (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione

(3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione (PubChem CID 163676238) has the molecular formula C24H31FO6 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione.

Molecular Properties

Compound Name(3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione
PubChem CID163676238
Molecular FormulaC24H31FO6
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione
SMILESCC1=C=C[C@@H](O)[C@H](C)C[C@@](C)(O)C(=O)[C@H](F)[C@@H](OCc2ccccc2)[C@@H](C)C(=O)OC1
InChIInChI=1S/C24H31FO6/c1-15-10-11-19(26)16(2)12-24(4,29)22(27)20(25)21(17(3)23(28)31-13-15)30-14-18-8-6-5-7-9-18/h5-9,11,16-17,19-21,26,29H,12-14H2,1-4H3/t10?,16-,17-,19-,20-,21+,24-/m1/s1
InChIKeyJGYHSJPHMLFPPZ-NJJISTIKSA-N
XLogP2.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]pentanoate
CID 16725267
(3R)-3-hydroxy-1-[(1R,6Z)-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione
CID 24963007
(3R)-3-hydroxy-1-[(2R)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione
CID 42609740
(3R)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]hexane-1,5-dione
CID 42609741
(3S)-3-hydroxy-1-[(1S,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione
CID 42609772
(3S)-3-hydroxy-1-[(1R,4R,6Z)-4-methyl-3-oxo-1,4,5,8-tetrahydro-2-benzoxecin-1-yl]hexane-1,5-dione
CID 42609773
(3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione
CID 42609776
(3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione
CID 42621524
6-[2-(8-Benzyloxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44461273
6-{2-[8-(4-Fluoro-benzyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44461474
(3R)-3-hydroxy-1-[(2R,10E)-4-oxo-3-oxabicyclo[11.4.0]heptadeca-1(17),10,13,15-tetraen-2-yl]hexane-1,5-dione
CID 42609748
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 11065778

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione?
The IUPAC name of (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione (CID 163676238) is (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione.
What is the SMILES notation for (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione?
The canonical SMILES for (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione is CC1=C=C[C@@H](O)[C@H](C)C[C@@](C)(O)C(=O)[C@H](F)[C@@H](OCc2ccccc2)[C@@H](C)C(=O)OC1.
What is the InChIKey of (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione?
The InChIKey is JGYHSJPHMLFPPZ-NJJISTIKSA-N. The full InChI is InChI=1S/C24H31FO6/c1-15-10-11-19(26)16(2)12-24(4,29)22(27)20(25)21(17(3)23(28)31-13-15)30-14-18-8-6-5-7-9-18/h5-9,11,16-17,19-21,26,29H,12-14H2,1-4H3/t10?,16-,17-,19-,20-,21+,24-/m1/s1.
What are the key properties of (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione?
(3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione has a molecular weight of 434.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7R,9R,10S)-5-fluoro-7,10-dihydroxy-3,7,9,13-tetramethyl-4-phenylmethoxy-1-oxacyclotetradeca-11,12-diene-2,6-dione is sourced from PubChem (CID 163676238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).