[(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate

C22H28O4 — CID 10291798

IUPAC[(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@](C)(OC=O)[C@@]3(C)C[C@H]3O[C@@]132
InChIInChI=1S/C22H28O4/c1-19-6-4-12(24)8-16(19)13-9-14(13)18-15-5-7-21(3,25-11-23)20(15,2)10-17-22(18,19)26-17/h8,11,13-15,17-18H,4-7,9-10H2,1-3H3/t13-,14+,15+,17-,18+,19+,20+,21+,22-/m1/s1
InChIKeyJKZQTXJZAUQLHB-LPRCFZGHSA-N
MW356.46 g/mol
LogP3.44
Rot. Bonds2

About [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate

[(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate (PubChem CID 10291798) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate.

Molecular Properties

Compound Name[(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate
PubChem CID10291798
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate
SMILESC[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@](C)(OC=O)[C@@]3(C)C[C@H]3O[C@@]132
InChIInChI=1S/C22H28O4/c1-19-6-4-12(24)8-16(19)13-9-14(13)18-15-5-7-21(3,25-11-23)20(15,2)10-17-22(18,19)26-17/h8,11,13-15,17-18H,4-7,9-10H2,1-3H3/t13-,14+,15+,17-,18+,19+,20+,21+,22-/m1/s1
InChIKeyJKZQTXJZAUQLHB-LPRCFZGHSA-N
XLogP3.44
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate with MolForge

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Related Compounds

(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione
CID 59067657
methyl 3-[(1R,2S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoate;sulfane
CID 169431014
potassium;3-[(1R,2S,8R,10S,11S,12S,15R,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoic acid;sulfane
CID 169424730
(1R,2S,11S,15R,18S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6-diene-15,5'-oxolane]-2',5-dione
CID 59896837
methyl (2S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58606549
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788
methyl (1R,2S,10R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 134695348
potassium 3-(14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl)propanoate
CID 23671921
potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoate
CID 46781471
[3-[(2S,8S,14S,15S,17R)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxopropyl] acetate
CID 46892694
methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate
CID 89374453
[2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 88761431

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate?
The IUPAC name of [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate (CID 10291798) is [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate.
What is the SMILES notation for [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate?
The canonical SMILES for [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate is C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@](C)(OC=O)[C@@]3(C)C[C@H]3O[C@@]132.
What is the InChIKey of [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate?
The InChIKey is JKZQTXJZAUQLHB-LPRCFZGHSA-N. The full InChI is InChI=1S/C22H28O4/c1-19-6-4-12(24)8-16(19)13-9-14(13)18-15-5-7-21(3,25-11-23)20(15,2)10-17-22(18,19)26-17/h8,11,13-15,17-18H,4-7,9-10H2,1-3H3/t13-,14+,15+,17-,18+,19+,20+,21+,22-/m1/s1.
What are the key properties of [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate?
[(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate has a molecular weight of 356.46 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,8R,10S,11S,12S,15S,16S,18R)-2,15,16-trimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl] formate is sourced from PubChem (CID 10291798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).