(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

C23H28O2 — CID 123588100

IUPAC(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
SMILESC=C1CC2C(CC[C@@]3(C)C2C2CC2[C@@]32C=CCO2)C2=C1CC(=O)CC2
InChIInChI=1S/C23H28O2/c1-13-10-18-16(15-5-4-14(24)11-17(13)15)6-8-22(2)21(18)19-12-20(19)23(22)7-3-9-25-23/h3,7,16,18-21H,1,4-6,8-12H2,2H3/t16?,18?,19?,20?,21?,22-,23-/m0/s1
InChIKeyRAOLOMYBCYRQQN-AYIMEPKXSA-N
MW336.48 g/mol
LogP4.62
Rot. Bonds

About (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

(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 (PubChem CID 123588100) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123588100
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(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
SMILESC=C1CC2C(CC[C@@]3(C)C2C2CC2[C@@]32C=CCO2)C2=C1CC(=O)CC2
InChIInChI=1S/C23H28O2/c1-13-10-18-16(15-5-4-14(24)11-17(13)15)6-8-22(2)21(18)19-12-20(19)23(22)7-3-9-25-23/h3,7,16,18-21H,1,4-6,8-12H2,2H3/t16?,18?,19?,20?,21?,22-,23-/m0/s1
InChIKeyRAOLOMYBCYRQQN-AYIMEPKXSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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 (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 with MolForge

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Related Compounds

(5S,7'S)-7'-methyl-17'-methylidenespiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione
CID 123450274
(13S,17R)-13-methyl-6-methylidenespiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 91602166
(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
(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
(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
CID 123980503
CID 123980503
(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'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;(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-18'-ethyl-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one;methane
CID 159805768
(1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione
CID 123936279
CID 91005991
CID 91005991
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC2C(CC[C@@]3(C)C2C2CC2[C@@]32C=CCO2)C2=C1CC(=O)CC2.
What is the InChIKey of (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?
The InChIKey is RAOLOMYBCYRQQN-AYIMEPKXSA-N. The full InChI is InChI=1S/C23H28O2/c1-13-10-18-16(15-5-4-14(24)11-17(13)15)6-8-22(2)21(18)19-12-20(19)23(22)7-3-9-25-23/h3,7,16,18-21H,1,4-6,8-12H2,2H3/t16?,18?,19?,20?,21?,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.48 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123588100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).