[(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate

C24H38O7 — CID 14138824

IUPAC[(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate
SMILESC=C[C@]1(C)CC[C@@H](C(C)(C)O[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O)C[C@H]1C(=C)C
InChIInChI=1S/C24H38O7/c1-9-24(8)11-10-17(12-18(24)14(2)3)23(6,7)31-22-20(27)21(30-16(5)26)19(13-28-22)29-15(4)25/h9,17-22,27H,1-2,10-13H2,3-8H3/t17-,18+,19-,20+,21-,22-,24-/m1/s1
InChIKeyNJQLOHXKQWKVRF-NKERXSTMSA-N
MW438.56 g/mol
LogP3.55
Rot. Bonds7

About [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate

[(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate (PubChem CID 14138824) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate
PubChem CID14138824
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name[(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate
SMILESC=C[C@]1(C)CC[C@@H](C(C)(C)O[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O)C[C@H]1C(=C)C
InChIInChI=1S/C24H38O7/c1-9-24(8)11-10-17(12-18(24)14(2)3)23(6,7)31-22-20(27)21(30-16(5)26)19(13-28-22)29-15(4)25/h9,17-22,27H,1-2,10-13H2,3-8H3/t17-,18+,19-,20+,21-,22-,24-/m1/s1
InChIKeyNJQLOHXKQWKVRF-NKERXSTMSA-N
XLogP3.55
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3R,4S,5R,6S)-6-[2-[(3S,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 162816906
[4,5-diacetyloxy-6-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]oxan-3-yl] acetate
CID 162816919
(2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol
CID 102289482
[(1S,2S,4S,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexyl] acetate
CID 14138886
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
CID 118700299
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S)-6-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
CID 163059972
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate
CID 162927648
[2-[2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 14756444

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate (CID 14138824) is [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate is C=C[C@]1(C)CC[C@@H](C(C)(C)O[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O)C[C@H]1C(=C)C.
What is the InChIKey of [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate?
The InChIKey is NJQLOHXKQWKVRF-NKERXSTMSA-N. The full InChI is InChI=1S/C24H38O7/c1-9-24(8)11-10-17(12-18(24)14(2)3)23(6,7)31-22-20(27)21(30-16(5)26)19(13-28-22)29-15(4)25/h9,17-22,27H,1-2,10-13H2,3-8H3/t17-,18+,19-,20+,21-,22-,24-/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate?
[(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate has a molecular weight of 438.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 14138824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).