[(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate

C25H40O5 — CID 11112605

IUPAC[(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C[C@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C25H40O5/c1-15(2)17-10-9-16(3)18-13-20(26)24(7)11-12-25(28-8,30-24)21(14-19(17)18)29-22(27)23(4,5)6/h9,11-12,15,17-21,26H,10,13-14H2,1-8H3/t17-,18+,19-,20+,21-,24+,25-/m1/s1
InChIKeyIIQUIRZYDCJFIM-JZVUSVNDSA-N
MW420.59 g/mol
LogP4.64
Rot. Bonds3

About [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate

[(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate (PubChem CID 11112605) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate
PubChem CID11112605
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C[C@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C25H40O5/c1-15(2)17-10-9-16(3)18-13-20(26)24(7)11-12-25(28-8,30-24)21(14-19(17)18)29-22(27)23(4,5)6/h9,11-12,15,17-21,26H,10,13-14H2,1-8H3/t17-,18+,19-,20+,21-,24+,25-/m1/s1
InChIKeyIIQUIRZYDCJFIM-JZVUSVNDSA-N
XLogP4.64
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one
CID 10961339
[(4R,4aR,6S,7S,8Z,11R,12aR)-7-hydroxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
CID 11071304
[(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
CID 90740353
[(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
CID 11827515
[(1R,4aR,6S,8Z,11R,12aR)-6-methoxy-4-methyl-7,10-dioxo-1-propan-2-yl-1,2,4a,5,6,11,12,12a-octahydrobenzo[10]annulen-11-yl] acetate
CID 101394768
[(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate
CID 10791765
methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
CID 637254
methyl (1R,2E,4R,5R,9R,12S)-1-hydroxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
CID 173274487
[(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 163193446
[12-hydroxy-11-(hydroxymethyl)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
CID 85260679
(11-formyl-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl) 3-(1-methylimidazol-4-yl)prop-2-enoate
CID 72614977
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 6918335

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate (CID 11112605) is [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate is CO[C@]12C=C[C@](C)(O1)[C@@H](O)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C[C@H]2OC(=O)C(C)(C)C.
What is the InChIKey of [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate?
The InChIKey is IIQUIRZYDCJFIM-JZVUSVNDSA-N. The full InChI is InChI=1S/C25H40O5/c1-15(2)17-10-9-16(3)18-13-20(26)24(7)11-12-25(28-8,30-24)21(14-19(17)18)29-22(27)23(4,5)6/h9,11-12,15,17-21,26H,10,13-14H2,1-8H3/t17-,18+,19-,20+,21-,24+,25-/m1/s1.
What are the key properties of [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate?
[(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate has a molecular weight of 420.59 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11112605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).