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

C24H34O7 — CID 162944786

IUPACmethyl (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
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H]4OC(=O)[C@@H](OC(C)=O)[C@H]3[C@H](C(=O)OC)O4)[C@H]12
InChIInChI=1S/C24H34O7/c1-12-8-7-10-23(3,4)14-9-11-24(5,16(12)14)17-15-18(20(26)28-6)30-22(17)31-21(27)19(15)29-13(2)25/h14-19,22H,1,7-11H2,2-6H3/t14-,15-,16-,17+,18-,19+,22+,24-/m1/s1
InChIKeyOSCWWLKPYDISKR-FUSKHMQLSA-N
MW434.53 g/mol
LogP3.40
Rot. Bonds3

About 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

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 (PubChem CID 162944786) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162944786
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Namemethyl (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
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H]4OC(=O)[C@@H](OC(C)=O)[C@H]3[C@H](C(=O)OC)O4)[C@H]12
InChIInChI=1S/C24H34O7/c1-12-8-7-10-23(3,4)14-9-11-24(5,16(12)14)17-15-18(20(26)28-6)30-22(17)31-21(27)19(15)29-13(2)25/h14-19,22H,1,7-11H2,2-6H3/t14-,15-,16-,17+,18-,19+,22+,24-/m1/s1
InChIKeyOSCWWLKPYDISKR-FUSKHMQLSA-N
XLogP3.40
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 ≤ 53.40
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 (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 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
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
Bfddoqmerryhlr-lwompjmfsa-
CID 21726190
[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H]4OC(=O)[C@@H](OC(C)=O)[C@H]3[C@H](C(=O)OC)O4)[C@H]12.
What is the InChIKey of 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?
The InChIKey is OSCWWLKPYDISKR-FUSKHMQLSA-N. The full InChI is InChI=1S/C24H34O7/c1-12-8-7-10-23(3,4)14-9-11-24(5,16(12)14)17-15-18(20(26)28-6)30-22(17)31-21(27)19(15)29-13(2)25/h14-19,22H,1,7-11H2,2-6H3/t14-,15-,16-,17+,18-,19+,22+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 434.53 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162944786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).