(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one

C24H29F3O4 — CID 123330690

IUPAC(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
SMILESO=C1CCCC=CC[C@H]2[C@@H](C1)C[C@@H](O)[C@@H]2C=C[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3O4/c25-24(26,27)17-6-5-8-20(14-17)31-15-19(29)10-11-22-21-9-4-2-1-3-7-18(28)12-16(21)13-23(22)30/h2,4-6,8,10-11,14,16,19,21-23,29-30H,1,3,7,9,12-13,15H2/t16-,19+,21-,22+,23+/m0/s1
InChIKeyXMXVWDKEYRDVOW-JZALWMPUSA-N
MW438.49 g/mol
LogP4.70
Rot. Bonds5

About (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one

(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one (PubChem CID 123330690) has the molecular formula C24H29F3O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one.

Molecular Properties

Compound Name(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
PubChem CID123330690
Molecular FormulaC24H29F3O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
SMILESO=C1CCCC=CC[C@H]2[C@@H](C1)C[C@@H](O)[C@@H]2C=C[C@@H](O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3O4/c25-24(26,27)17-6-5-8-20(14-17)31-15-19(29)10-11-22-21-9-4-2-1-3-7-18(28)12-16(21)13-23(22)30/h2,4-6,8,10-11,14,16,19,21-23,29-30H,1,3,7,9,12-13,15H2/t16-,19+,21-,22+,23+/m0/s1
InChIKeyXMXVWDKEYRDVOW-JZALWMPUSA-N
XLogP4.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one with MolForge

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Related Compounds

(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
CID 134590906
(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157349
2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
CID 70945890
cis-(1R,3S)-3-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-4-methylidenecyclopentan-1-ol
CID 162589060
(3aR,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2,3,3a,4,6,6a-hexahydrocyclopenta[b]furan-5-one
CID 148799134
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 6436637
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 124780932
(4S,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
CID 90933655
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91289660
[(3aS,4S,5S,6aR)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 156597023
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?
The IUPAC name of (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one (CID 123330690) is (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one.
What is the SMILES notation for (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?
The canonical SMILES for (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one is O=C1CCCC=CC[C@H]2[C@@H](C1)C[C@@H](O)[C@@H]2C=C[C@@H](O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?
The InChIKey is XMXVWDKEYRDVOW-JZALWMPUSA-N. The full InChI is InChI=1S/C24H29F3O4/c25-24(26,27)17-6-5-8-20(14-17)31-15-19(29)10-11-22-21-9-4-2-1-3-7-18(28)12-16(21)13-23(22)30/h2,4-6,8,10-11,14,16,19,21-23,29-30H,1,3,7,9,12-13,15H2/t16-,19+,21-,22+,23+/m0/s1.
What are the key properties of (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?
(2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one has a molecular weight of 438.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,11aR)-2-hydroxy-3-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one is sourced from PubChem (CID 123330690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).