[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate

C23H40O4 — CID 10691219

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate
SMILESCCC/C=C/COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C1(O)CCCC1
InChIInChI=1S/C23H40O4/c1-5-6-7-10-15-26-21(23(25)13-8-9-14-23)22(24)27-20-16-18(4)11-12-19(20)17(2)3/h7,10,17-21,25H,5-6,8-9,11-16H2,1-4H3/b10-7+/t18-,19+,20-,21?/m1/s1
InChIKeyNJIWTGOIVXCGCV-VGMJVHOVSA-N
MW380.57 g/mol
LogP5.04
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate (PubChem CID 10691219) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate
PubChem CID10691219
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate
SMILESCCC/C=C/COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C1(O)CCCC1
InChIInChI=1S/C23H40O4/c1-5-6-7-10-15-26-21(23(25)13-8-9-14-23)22(24)27-20-16-18(4)11-12-19(20)17(2)3/h7,10,17-21,25H,5-6,8-9,11-16H2,1-4H3/b10-7+/t18-,19+,20-,21?/m1/s1
InChIKeyNJIWTGOIVXCGCV-VGMJVHOVSA-N
XLogP5.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-di-O-acetyl hygrophorone E12
CID 11257985
1,4-di-O-acetyl hygrophorone E10
CID 11326115
1,4-di-O-acetyl hygrophorone E14
CID 11396156
[(1R,4R)-4-acetyloxy-5-hydroxy-5-tridecanoylcyclopent-2-en-1-yl] acetate
CID 21577362
[(1R,4R)-4-acetyloxy-5-hydroxy-5-undecanoylcyclopent-2-en-1-yl] acetate
CID 162938734
[(1R,4R)-4-acetyloxy-5-hydroxy-5-pentadecanoylcyclopent-2-en-1-yl] acetate
CID 163048709
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate
CID 10571843
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-hex-2-enoxy]acetate
CID 10594844
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate
CID 10641877
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(E)-hex-2-enoxy]acetate
CID 10690051
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-hydroxy-3-methylbutanoate
CID 10736876
3-hydroxy-7-[(1S,2S)-2-(3-hydroxyoct-1-enyl)cyclopentyl]-2-methoxyheptanoic acid
CID 54147936

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate (CID 10691219) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate is CCC/C=C/COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C1(O)CCCC1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate?
The InChIKey is NJIWTGOIVXCGCV-VGMJVHOVSA-N. The full InChI is InChI=1S/C23H40O4/c1-5-6-7-10-15-26-21(23(25)13-8-9-14-23)22(24)27-20-16-18(4)11-12-19(20)17(2)3/h7,10,17-21,25H,5-6,8-9,11-16H2,1-4H3/b10-7+/t18-,19+,20-,21?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate has a molecular weight of 380.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-2-(1-hydroxycyclopentyl)acetate is sourced from PubChem (CID 10691219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).