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

C22H32O4 — CID 56647046

IUPAC(1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H]4OC(=O)C[C@H]3[C@H](C(C)=O)O4)[C@H]12
InChIInChI=1S/C22H32O4/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14-11-16(24)25-20(18)26-19(14)13(2)23/h14-15,17-20H,1,6-11H2,2-5H3/t14-,15-,17-,18+,19+,20-,22-/m1/s1
InChIKeyIDHGDGGRJSCFJE-GJBPMJSVSA-N
MW360.49 g/mol
LogP4.28
Rot. Bonds2

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

(1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 56647046) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one
PubChem CID56647046
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H]4OC(=O)C[C@H]3[C@H](C(C)=O)O4)[C@H]12
InChIInChI=1S/C22H32O4/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14-11-16(24)25-20(18)26-19(14)13(2)23/h14-15,17-20H,1,6-11H2,2-5H3/t14-,15-,17-,18+,19+,20-,22-/m1/s1
InChIKeyIDHGDGGRJSCFJE-GJBPMJSVSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Aplyviolene
CID 10090952
Chelonaplysin C
CID 44567071
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
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
methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetate
CID 56647044
2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid
CID 56647045
[(1S,4S,5S,6S)-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 20055750

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one (CID 56647046) is (1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H]4OC(=O)C[C@H]3[C@H](C(C)=O)O4)[C@H]12.
What is the InChIKey of (1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is IDHGDGGRJSCFJE-GJBPMJSVSA-N. The full InChI is InChI=1S/C22H32O4/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14-11-16(24)25-20(18)26-19(14)13(2)23/h14-15,17-20H,1,6-11H2,2-5H3/t14-,15-,17-,18+,19+,20-,22-/m1/s1.
What are the key properties of (1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one?
(1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 360.49 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 56647046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).