(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

C24H32O3 — CID 123992556

IUPAC(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
SMILESCC[C@]12CCC3C(CC(CO)=C4CC(=O)CC[C@@H]43)C1C1C[C@@H]1[C@@]21C=CCO1
InChIInChI=1S/C24H32O3/c1-2-23-8-6-17-16-5-4-15(26)11-18(16)14(13-25)10-19(17)22(23)20-12-21(20)24(23)7-3-9-27-24/h3,7,16-17,19-22,25H,2,4-6,8-13H2,1H3/t16-,17?,19?,20?,21+,22?,23+,24+/m1/s1
InChIKeyWPEZEGGHIZTCRB-FFCISOGZSA-N
MW368.52 g/mol
LogP4.06
Rot. Bonds2

About (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

(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 (PubChem CID 123992556) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123992556
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(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
SMILESCC[C@]12CCC3C(CC(CO)=C4CC(=O)CC[C@@H]43)C1C1C[C@@H]1[C@@]21C=CCO1
InChIInChI=1S/C24H32O3/c1-2-23-8-6-17-16-5-4-15(26)11-18(16)14(13-25)10-19(17)22(23)20-12-21(20)24(23)7-3-9-27-24/h3,7,16-17,19-22,25H,2,4-6,8-13H2,1H3/t16-,17?,19?,20?,21+,22?,23+,24+/m1/s1
InChIKeyWPEZEGGHIZTCRB-FFCISOGZSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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)-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
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
(5S,7'S,11'R)-7'-methyl-17'-methylidenespiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092626
(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
(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'S)-18'-ethyl-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092584
(7'S)-18'-ethyl-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 143827799
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12CCC3C(CC(CO)=C4CC(=O)CC[C@@H]43)C1C1C[C@@H]1[C@@]21C=CCO1.
What is the InChIKey of (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?
The InChIKey is WPEZEGGHIZTCRB-FFCISOGZSA-N. The full InChI is InChI=1S/C24H32O3/c1-2-23-8-6-17-16-5-4-15(26)11-18(16)14(13-25)10-19(17)22(23)20-12-21(20)24(23)7-3-9-27-24/h3,7,16-17,19-22,25H,2,4-6,8-13H2,1H3/t16-,17?,19?,20?,21+,22?,23+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.52 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123992556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).