(1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one

C21H32O2 — CID 155765654

IUPAC(1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one
SMILESC=CCC1C2C3CC[C@H](C3)[C@@H]2C(=O)[C@@H]1[C@@H](O)/C=C/CCCCC
InChIInChI=1S/C21H32O2/c1-3-5-6-7-8-10-17(22)20-16(9-4-2)18-14-11-12-15(13-14)19(18)21(20)23/h4,8,10,14-20,22H,2-3,5-7,9,11-13H2,1H3/b10-8+/t14?,15-,16?,17+,18?,19+,20+/m1/s1
InChIKeyYXYKQQZUWHYHFE-AOJNEFNBSA-N
MW316.49 g/mol
LogP4.54
Rot. Bonds8

About (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one

(1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one (PubChem CID 155765654) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one
PubChem CID155765654
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one
SMILESC=CCC1C2C3CC[C@H](C3)[C@@H]2C(=O)[C@@H]1[C@@H](O)/C=C/CCCCC
InChIInChI=1S/C21H32O2/c1-3-5-6-7-8-10-17(22)20-16(9-4-2)18-14-11-12-15(13-14)19(18)21(20)23/h4,8,10,14-20,22H,2-3,5-7,9,11-13H2,1H3/b10-8+/t14?,15-,16?,17+,18?,19+,20+/m1/s1
InChIKeyYXYKQQZUWHYHFE-AOJNEFNBSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1,1,1,3,3-Pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one
CID 21018044
(1R,2S,3R,7S,8R,9R,10R,14R)-7-hydroxy-3-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,12-dien-4-one
CID 134974040
(1S,3aS,4R,6R,8aR)-6-hydroxy-1,5,5,8a-tetramethyl-1,2,3,3a,4,5,6,8a-octahydro-1,4-methanoazulen-9-one
CID 162623229
(E)-2-(3-cyclohexyl-3-hydroxyprop-1-enyl)bicyclo[3,3,0]octan-6-one
CID 13241017
7-[3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20266769
3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 20591422
3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one
CID 20591423
7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 53784162
4-(3-cyclohexyl-3-hydroxyprop-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 54511470
7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57093583
7-[3-(4-Cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 57200531
4-Hydroxy-1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-1-one
CID 68243675

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one (CID 155765654) is (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one is C=CCC1C2C3CC[C@H](C3)[C@@H]2C(=O)[C@@H]1[C@@H](O)/C=C/CCCCC.
What is the InChIKey of (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is YXYKQQZUWHYHFE-AOJNEFNBSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-5-6-7-8-10-17(22)20-16(9-4-2)18-14-11-12-15(13-14)19(18)21(20)23/h4,8,10,14-20,22H,2-3,5-7,9,11-13H2,1H3/b10-8+/t14?,15-,16?,17+,18?,19+,20+/m1/s1.
What are the key properties of (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one?
(1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 316.49 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-[(E,1S)-1-hydroxyoct-2-enyl]-5-prop-2-enyltricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 155765654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).