[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

C24H34O7 — CID 135021774

IUPAC[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
SMILESC=C1CCCC(C)(C)[C@@H]2CCC(C)(C3C4OC(=O)C(OC(C)=O)C3C(OC(C)=O)O4)[C@H]12
InChIInChI=1S/C24H34O7/c1-12-8-7-10-23(4,5)15-9-11-24(6,17(12)15)18-16-19(28-13(2)25)20(27)30-22(18)31-21(16)29-14(3)26/h15-19,21-22H,1,7-11H2,2-6H3/t15-,16?,17-,18?,19?,21?,22?,24?/m1/s1
InChIKeyBPRCBAVNJUVNFL-AGNVWTKWSA-N
MW434.53 g/mol
LogP3.75
Rot. Bonds3

About [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

[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 (PubChem CID 135021774) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135021774
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[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
SMILESC=C1CCCC(C)(C)[C@@H]2CCC(C)(C3C4OC(=O)C(OC(C)=O)C3C(OC(C)=O)O4)[C@H]12
InChIInChI=1S/C24H34O7/c1-12-8-7-10-23(4,5)15-9-11-24(6,17(12)15)18-16-19(28-13(2)25)20(27)30-22(18)31-21(16)29-14(3)26/h15-19,21-22H,1,7-11H2,2-6H3/t15-,16?,17-,18?,19?,21?,22?,24?/m1/s1
InChIKeyBPRCBAVNJUVNFL-AGNVWTKWSA-N
XLogP3.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.75
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 [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 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
[(2R,3R,4S,5R,6S)-6-[[(3S,3aS,6R,6aR,9aR,9bS)-3,6-dimethyl-9-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162920190

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1CCCC(C)(C)[C@@H]2CCC(C)(C3C4OC(=O)C(OC(C)=O)C3C(OC(C)=O)O4)[C@H]12.
What is the InChIKey of [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?
The InChIKey is BPRCBAVNJUVNFL-AGNVWTKWSA-N. The full InChI is InChI=1S/C24H34O7/c1-12-8-7-10-23(4,5)15-9-11-24(6,17(12)15)18-16-19(28-13(2)25)20(27)30-22(18)31-21(16)29-14(3)26/h15-19,21-22H,1,7-11H2,2-6H3/t15-,16?,17-,18?,19?,21?,22?,24?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 434.53 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135021774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).