[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate

C24H40O5 — CID 163046380

IUPAC[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
SMILESC=C(C)[C@H]1CC[C@@H](C)[C@@H](OC(C)=O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C24H40O5/c1-15(2)21-10-9-17(4)23(28-19(6)25)11-8-16(3)12-22(27)13-18(5)24(14-21)29-20(7)26/h16-18,21,23-24H,1,8-14H2,2-7H3/t16-,17+,18+,21-,23-,24+/m0/s1
InChIKeyPNHZFSKZAUPBFM-KBDINURASA-N
MW408.58 g/mol
LogP5.26
Rot. Bonds3

About [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate

[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate (PubChem CID 163046380) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
PubChem CID163046380
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
SMILESC=C(C)[C@H]1CC[C@@H](C)[C@@H](OC(C)=O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C24H40O5/c1-15(2)21-10-9-17(4)23(28-19(6)25)11-8-16(3)12-22(27)13-18(5)24(14-21)29-20(7)26/h16-18,21,23-24H,1,8-14H2,2-7H3/t16-,17+,18+,21-,23-,24+/m0/s1
InChIKeyPNHZFSKZAUPBFM-KBDINURASA-N
XLogP5.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
(2,4-dimethylcyclohexyl) 2-methylprop-2-enoate
CID 66694520
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
(2R,6R,10R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione
CID 23428264
(2,4-dimethylcyclohexyl) propanoate
CID 129231866
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate
CID 135596662
[(4R,5S,8S)-8-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate
CID 11459574
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
CID 101093192

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate?
The IUPAC name of [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate (CID 163046380) is [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate.
What is the SMILES notation for [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate?
The canonical SMILES for [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate is C=C(C)[C@H]1CC[C@@H](C)[C@@H](OC(C)=O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate?
The InChIKey is PNHZFSKZAUPBFM-KBDINURASA-N. The full InChI is InChI=1S/C24H40O5/c1-15(2)21-10-9-17(4)23(28-19(6)25)11-8-16(3)12-22(27)13-18(5)24(14-21)29-20(7)26/h16-18,21,23-24H,1,8-14H2,2-7H3/t16-,17+,18+,21-,23-,24+/m0/s1.
What are the key properties of [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate?
[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate has a molecular weight of 408.58 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate is sourced from PubChem (CID 163046380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).