(3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one

C23H28O2 — CID 123860026

IUPAC(3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one
SMILESCC[C@]12CCC3C4=C(C=CC3C1C1C[C@@H]1[C@@]21C=CCO1)CC(=O)CC4
InChIInChI=1S/C23H28O2/c1-2-22-10-8-17-16-7-5-15(24)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22)9-3-11-25-23/h3-4,6,9,17-21H,2,5,7-8,10-13H2,1H3/t17?,18?,19?,20-,21?,22-,23-/m0/s1
InChIKeyJMZFFNAEGAQOLY-OCQMGLTQSA-N
MW336.48 g/mol
LogP4.62
Rot. Bonds1

About (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one

(3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one (PubChem CID 123860026) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one.

Molecular Properties

Compound Name(3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one
PubChem CID123860026
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one
SMILESCC[C@]12CCC3C4=C(C=CC3C1C1C[C@@H]1[C@@]21C=CCO1)CC(=O)CC4
InChIInChI=1S/C23H28O2/c1-2-22-10-8-17-16-7-5-15(24)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22)9-3-11-25-23/h3-4,6,9,17-21H,2,5,7-8,10-13H2,1H3/t17?,18?,19?,20-,21?,22-,23-/m0/s1
InChIKeyJMZFFNAEGAQOLY-OCQMGLTQSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one with MolForge

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Related Compounds

(3'S,5S,5'S,7'S,11'R)-7'-ethyl-17'-(hydroxymethyl)spiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-14'-one
CID 123992556
(8R,9S,13S,14S,17R)-13-methylspiro[1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 91478963
(3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 158209542
(5S,7'S)-7'-methyl-17'-methylidenespiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-14'-one
CID 123588100
(3'S,5'S,7'S)-18'-ethenyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 143827853
7'-prop-2-enylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 89115316
(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R,18'S)-18'-cyclopropyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092637
(5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]
CID 123645527
(5S)-7'-ethyl-2-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 143827768
(13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
CID 91017841
(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
7'-prop-2-enylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 89172743

Frequently Asked Questions

What is the IUPAC name of (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one?
The IUPAC name of (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one (CID 123860026) is (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one.
What is the SMILES notation for (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one?
The canonical SMILES for (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one is CC[C@]12CCC3C4=C(C=CC3C1C1C[C@@H]1[C@@]21C=CCO1)CC(=O)CC4.
What is the InChIKey of (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one?
The InChIKey is JMZFFNAEGAQOLY-OCQMGLTQSA-N. The full InChI is InChI=1S/C23H28O2/c1-2-22-10-8-17-16-7-5-15(24)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22)9-3-11-25-23/h3-4,6,9,17-21H,2,5,7-8,10-13H2,1H3/t17?,18?,19?,20-,21?,22-,23-/m0/s1.
What are the key properties of (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one?
(3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one has a molecular weight of 336.48 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5S,5'S,7'S)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one is sourced from PubChem (CID 123860026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).