methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate

C25H38O7 — CID 14379777

IUPACmethyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H](OC(C)=O)OC[C@@H]3[C@H](OC(C)=O)C(=O)OC)[C@H]12
InChIInChI=1S/C25H38O7/c1-14-9-8-11-24(4,5)18-10-12-25(6,19(14)18)20-17(13-30-23(20)32-16(3)27)21(22(28)29-7)31-15(2)26/h17-21,23H,1,8-13H2,2-7H3/t17-,18+,19+,20-,21-,23+,25+/m0/s1
InChIKeyHNZYGQGIWPGRNP-LPKHAHOASA-N
MW450.57 g/mol
LogP4.04
Rot. Bonds5

About methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate

methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate (PubChem CID 14379777) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate
PubChem CID14379777
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Namemethyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H](OC(C)=O)OC[C@@H]3[C@H](OC(C)=O)C(=O)OC)[C@H]12
InChIInChI=1S/C25H38O7/c1-14-9-8-11-24(4,5)18-10-12-25(6,19(14)18)20-17(13-30-23(20)32-16(3)27)21(22(28)29-7)31-15(2)26/h17-21,23H,1,8-13H2,2-7H3/t17-,18+,19+,20-,21-,23+,25+/m0/s1
InChIKeyHNZYGQGIWPGRNP-LPKHAHOASA-N
XLogP4.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate with MolForge

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Related Compounds

Aplyviolene
CID 10090952
Chelonaplysin C
CID 44567071
[(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R,4S)-4-acetyloxy-5-oxooxolan-3-yl]ethyl] acetate
CID 14379775
[(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate
CID 14164280
Macfarlandin E
CID 22832375
methyl 4-acetyloxy-3-oxo-8-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944785
methyl (1S,4S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-4-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944786
[(2R,3R,4S,5R,6R)-6-[[(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 21636221
12-acetoxy dendrillolide A
CID 162879723
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 22832207
[(8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 134946663
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 135021774

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate?
The IUPAC name of methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate (CID 14379777) is methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate.
What is the SMILES notation for methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate?
The canonical SMILES for methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H](OC(C)=O)OC[C@@H]3[C@H](OC(C)=O)C(=O)OC)[C@H]12.
What is the InChIKey of methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate?
The InChIKey is HNZYGQGIWPGRNP-LPKHAHOASA-N. The full InChI is InChI=1S/C25H38O7/c1-14-9-8-11-24(4,5)18-10-12-25(6,19(14)18)20-17(13-30-23(20)32-16(3)27)21(22(28)29-7)31-15(2)26/h17-21,23H,1,8-13H2,2-7H3/t17-,18+,19+,20-,21-,23+,25+/m0/s1.
What are the key properties of methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate?
methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate has a molecular weight of 450.57 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate is sourced from PubChem (CID 14379777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).