(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one

C22H27NO3 — CID 58109791

IUPAC(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
SMILESC[C@]12CCC3C(CCC4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1
InChIInChI=1S/C22H27NO3/c1-21-8-6-15-14-5-3-13(23-25)10-12(14)2-4-16(15)20(21)17-11-18(17)22(21)9-7-19(24)26-22/h7,9-10,14-18,20,25H,2-6,8,11H2,1H3/b23-13+/t14-,15?,16?,17?,18?,20?,21-,22-/m0/s1
InChIKeyFZGRRSLUYVXWDT-ZLZXEJCBSA-N
MW353.46 g/mol
LogP4.10
Rot. Bonds

About (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one

(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one (PubChem CID 58109791) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one.

Molecular Properties

Compound Name(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
PubChem CID58109791
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
SMILESC[C@]12CCC3C(CCC4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1
InChIInChI=1S/C22H27NO3/c1-21-8-6-15-14-5-3-13(23-25)10-12(14)2-4-16(15)20(21)17-11-18(17)22(21)9-7-19(24)26-22/h7,9-10,14-18,20,25H,2-6,8,11H2,1H3/b23-13+/t14-,15?,16?,17?,18?,20?,21-,22-/m0/s1
InChIKeyFZGRRSLUYVXWDT-ZLZXEJCBSA-N
XLogP4.10
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one with MolForge

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Related Compounds

(1'R,2'R,3'R,5S,5'R,7'S,10'S,11'R)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 42642633
CID 58109792
CID 58109792
(5S,7'E,10'R,14'S)-7'-hydroxyimino-14'-methylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2-one
CID 58109787
CID 123179023
CID 123179023
CID 172984538
CID 172984538
(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109811
(5S,7'S,11'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109813
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109805
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R)-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092603
(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine
CID 58092661
(5S,7'S,17'R)-17'-(hydroxymethyl)-14'-imino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 143827754
(1'S,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-18'-ethenyl-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-2,14'-dione
CID 123624735

Frequently Asked Questions

What is the IUPAC name of (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one?
The IUPAC name of (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one (CID 58109791) is (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one.
What is the SMILES notation for (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one?
The canonical SMILES for (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one is C[C@]12CCC3C(CCC4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1.
What is the InChIKey of (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one?
The InChIKey is FZGRRSLUYVXWDT-ZLZXEJCBSA-N. The full InChI is InChI=1S/C22H27NO3/c1-21-8-6-15-14-5-3-13(23-25)10-12(14)2-4-16(15)20(21)17-11-18(17)22(21)9-7-19(24)26-22/h7,9-10,14-18,20,25H,2-6,8,11H2,1H3/b23-13+/t14-,15?,16?,17?,18?,20?,21-,22-/m0/s1.
What are the key properties of (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one?
(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one has a molecular weight of 353.46 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one is sourced from PubChem (CID 58109791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).