[(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate

C21H30O4 — CID 11876067

IUPAC[(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
SMILESCC(=O)O[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H30O4/c1-11(22)24-21-18(25-21)9-15-13-5-4-12-8-16-17(23-16)10-19(12,2)14(13)6-7-20(15,21)3/h12-18H,4-10H2,1-3H3/t12-,13+,14+,15+,16-,17+,18+,19-,20-,21+/m0/s1
InChIKeyAEFVYXKODUCZPV-DYEMEFENSA-N
MW346.47 g/mol
LogP3.67
Rot. Bonds1

About [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate

[(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate (PubChem CID 11876067) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
PubChem CID11876067
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
SMILESCC(=O)O[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H30O4/c1-11(22)24-21-18(25-21)9-15-13-5-4-12-8-16-17(23-16)10-19(12,2)14(13)6-7-20(15,21)3/h12-18H,4-10H2,1-3H3/t12-,13+,14+,15+,16-,17+,18+,19-,20-,21+/m0/s1
InChIKeyAEFVYXKODUCZPV-DYEMEFENSA-N
XLogP3.67
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,4R,6S,8S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
CID 135639176
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 169439614
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 22858129
1-[(1R,2S,4S,6R,7S,10S,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 99567320
1-[(1S,2R,4R,6R,7S,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 124746654
[(1S,2R,4S,8R,9R,12R,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 124900105
[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99568135
[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 50925604
[(5S,17R)-17-acetyloxy-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043762
(2S,4R,6S,12S,14S,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
CID 89371595
(1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 88518354

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate?
The IUPAC name of [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate (CID 11876067) is [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate?
The canonical SMILES for [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate is CC(=O)O[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate?
The InChIKey is AEFVYXKODUCZPV-DYEMEFENSA-N. The full InChI is InChI=1S/C21H30O4/c1-11(22)24-21-18(25-21)9-15-13-5-4-12-8-16-17(23-16)10-19(12,2)14(13)6-7-20(15,21)3/h12-18H,4-10H2,1-3H3/t12-,13+,14+,15+,16-,17+,18+,19-,20-,21+/m0/s1.
What are the key properties of [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate?
[(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate has a molecular weight of 346.47 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate is sourced from PubChem (CID 11876067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).