[(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate

C24H34O7 — CID 162879723

IUPAC[(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@H](OC(C)=O)O[C@@H]4OC(=O)[C@H](OC(C)=O)[C@@H]43)[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)30-21(16)31-22(18)29-14(3)26/h15-19,21-22H,1,7-11H2,2-6H3/t15-,16+,17-,18+,19-,21+,22-,24-/m1/s1
InChIKeyVKUYFODTEBTMAD-ROSCYMNWSA-N
MW434.53 g/mol
LogP3.75
Rot. Bonds3

About [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate

[(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate (PubChem CID 162879723) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
PubChem CID162879723
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@H](OC(C)=O)O[C@@H]4OC(=O)[C@H](OC(C)=O)[C@@H]43)[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)30-21(16)31-22(18)29-14(3)26/h15-19,21-22H,1,7-11H2,2-6H3/t15-,16+,17-,18+,19-,21+,22-,24-/m1/s1
InChIKeyVKUYFODTEBTMAD-ROSCYMNWSA-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 [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate?
The IUPAC name of [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate (CID 162879723) is [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate?
The canonical SMILES for [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@H](OC(C)=O)O[C@@H]4OC(=O)[C@H](OC(C)=O)[C@@H]43)[C@H]12.
What is the InChIKey of [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate?
The InChIKey is VKUYFODTEBTMAD-ROSCYMNWSA-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)30-21(16)31-22(18)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 [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate?
[(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-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 [(2S,3R,3aS,4R,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyloxy-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate is sourced from PubChem (CID 162879723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).