[(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

C28H40O9 — CID 11670855

IUPAC[(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C28H40O9/c1-14-12-21-23-15(2)13-22(34-17(4)30)25(27(7,8)36-18(5)31)24(23)26(35-21)28(9,37-19(6)32)11-10-20(14)33-16(3)29/h13,20-26H,1,10-12H2,2-9H3/t20-,21+,22+,23+,24-,25-,26+,28+/m0/s1
InChIKeyWOQOUHHNXXRZJE-DRSLJDJFSA-N
MW520.62 g/mol
LogP3.83
Rot. Bonds5

About [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

[(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (PubChem CID 11670855) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
PubChem CID11670855
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name[(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C28H40O9/c1-14-12-21-23-15(2)13-22(34-17(4)30)25(27(7,8)36-18(5)31)24(23)26(35-21)28(9,37-19(6)32)11-10-20(14)33-16(3)29/h13,20-26H,1,10-12H2,2-9H3/t20-,21+,22+,23+,24-,25-,26+,28+/m0/s1
InChIKeyWOQOUHHNXXRZJE-DRSLJDJFSA-N
XLogP3.83
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate with MolForge

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Related Compounds

[(1R,2R,3R,7R,8R,11S,14R)-14-acetyloxy-14-methyl-6,10-dimethylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 46888463
Hirsutalin E
CID 50900138
[(1S,2S,3R,4R,7R,8S,10E,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 14462938
Cladiellin
CID 44566634
calicophirin B
CID 23427154
Astrogorgin
CID 44566631
[(1R,4E,7R,8S,9S,10R)-7,9-diacetyloxy-1-methyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-5-yl]methyl acetate
CID 44575372
litophynin H
CID 44559749
Alcyonin
CID 189330
Ophirin
CID 11317186
[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate
CID 14061137
[(1R,2R,3R,4S,6E,10S)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-methylbut-2-enoate
CID 14866149

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The IUPAC name of [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (CID 11670855) is [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The InChIKey is WOQOUHHNXXRZJE-DRSLJDJFSA-N. The full InChI is InChI=1S/C28H40O9/c1-14-12-21-23-15(2)13-22(34-17(4)30)25(27(7,8)36-18(5)31)24(23)26(35-21)28(9,37-19(6)32)11-10-20(14)33-16(3)29/h13,20-26H,1,10-12H2,2-9H3/t20-,21+,22+,23+,24-,25-,26+,28+/m0/s1.
What are the key properties of [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
[(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate has a molecular weight of 520.62 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,7R,8R,11S,14R)-4,14-diacetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is sourced from PubChem (CID 11670855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).