[(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate

C24H34O5 — CID 44567071

IUPAC[(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
SMILESC=C([C@@H]1[C@@H]2OC(=O)C[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCCC(=C)[C@]12C
InChIInChI=1S/C24H34O5/c1-13-8-7-11-23(4,5)18-10-9-17(24(13,18)6)14(2)20-16-12-19(26)28-22(20)29-21(16)27-15(3)25/h16-18,20-22H,1-2,7-12H2,3-6H3/t16-,17-,18+,20+,21-,22-,24-/m1/s1
InChIKeyFFIKMGRZTXHWIJ-FUGOPSOPSA-N
MW402.53 g/mol
LogP4.77
Rot. Bonds3

About [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate

[(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate (PubChem CID 44567071) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
PubChem CID44567071
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
SMILESC=C([C@@H]1[C@@H]2OC(=O)C[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCCC(=C)[C@]12C
InChIInChI=1S/C24H34O5/c1-13-8-7-11-23(4,5)18-10-9-17(24(13,18)6)14(2)20-16-12-19(26)28-22(20)29-21(16)27-15(3)25/h16-18,20-22H,1-2,7-12H2,3-6H3/t16-,17-,18+,20+,21-,22-,24-/m1/s1
InChIKeyFFIKMGRZTXHWIJ-FUGOPSOPSA-N
XLogP4.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
The IUPAC name of [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate (CID 44567071) is [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate.
What is the SMILES notation for [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
The canonical SMILES for [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate is C=C([C@@H]1[C@@H]2OC(=O)C[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCCC(=C)[C@]12C.
What is the InChIKey of [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
The InChIKey is FFIKMGRZTXHWIJ-FUGOPSOPSA-N. The full InChI is InChI=1S/C24H34O5/c1-13-8-7-11-23(4,5)18-10-9-17(24(13,18)6)14(2)20-16-12-19(26)28-22(20)29-21(16)27-15(3)25/h16-18,20-22H,1-2,7-12H2,3-6H3/t16-,17-,18+,20+,21-,22-,24-/m1/s1.
What are the key properties of [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
[(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S,8R)-8-[1-[(1R,3aS,8aS)-4,4,8a-trimethyl-8-methylidene-2,3,3a,5,6,7-hexahydro-1H-azulen-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate is sourced from PubChem (CID 44567071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).