2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate

C25H34O6 — CID 154323140

IUPAC2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate
SMILESCC(=O)OCCC1=CC[C@H]2[C@@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@H]3C(=O)C[C@]12C)OCCO4
InChIInChI=1S/C25H34O6/c1-15(26)28-9-6-16-4-5-18-17-12-20-25(31-20)14-24(29-10-11-30-24)8-7-23(25,3)21(17)19(27)13-22(16,18)2/h4,17-18,20-21H,5-14H2,1-3H3/t17-,18-,20+,21+,22+,23+,25+/m0/s1
InChIKeyYPEQFVSGTFMEIT-SXJWWZRYSA-N
MW430.54 g/mol
LogP3.57
Rot. Bonds3

About 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate

2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate (PubChem CID 154323140) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate
PubChem CID154323140
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate
SMILESCC(=O)OCCC1=CC[C@H]2[C@@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@H]3C(=O)C[C@]12C)OCCO4
InChIInChI=1S/C25H34O6/c1-15(26)28-9-6-16-4-5-18-17-12-20-25(31-20)14-24(29-10-11-30-24)8-7-23(25,3)21(17)19(27)13-22(16,18)2/h4,17-18,20-21H,5-14H2,1-3H3/t17-,18-,20+,21+,22+,23+,25+/m0/s1
InChIKeyYPEQFVSGTFMEIT-SXJWWZRYSA-N
XLogP3.57
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate with MolForge

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Related Compounds

methyl (2Z)-2-[(1'S,2'R,7'R,9'S,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-ylidene]acetate
CID 134990529
CID 118406735
CID 118406735
1-[(1S,2R,5S,11S,12S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-15-yl]ethanone
CID 6455395
[(1R,2R,5S,7R,9S,11R,12R,16R)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate
CID 124900358
2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 6713773
(8S,9S,10R,13S,14R,17R)-17-hydroxy-17-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-10,13-dimethylspiro[1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 125036426
2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 125036533
[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71749276
CID 22847993
CID 22847993
CID 125035711
CID 125035711
[2-[(1S,2R,5R,7R,9S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 99601987
(17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 539775

Frequently Asked Questions

What is the IUPAC name of 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate?
The IUPAC name of 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate (CID 154323140) is 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate.
What is the SMILES notation for 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate?
The canonical SMILES for 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate is CC(=O)OCCC1=CC[C@H]2[C@@H]3C[C@H]4O[C@]45CC4(CC[C@]5(C)[C@H]3C(=O)C[C@]12C)OCCO4.
What is the InChIKey of 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate?
The InChIKey is YPEQFVSGTFMEIT-SXJWWZRYSA-N. The full InChI is InChI=1S/C25H34O6/c1-15(26)28-9-6-16-4-5-18-17-12-20-25(31-20)14-24(29-10-11-30-24)8-7-23(25,3)21(17)19(27)13-22(16,18)2/h4,17-18,20-21H,5-14H2,1-3H3/t17-,18-,20+,21+,22+,23+,25+/m0/s1.
What are the key properties of 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate?
2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate has a molecular weight of 430.54 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'S,2'R,7'S,9'R,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-ene]-15'-yl]ethyl acetate is sourced from PubChem (CID 154323140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).