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

C24H32O6 — CID 134990529

IUPACmethyl (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
SMILESCOC(=O)/C=C1/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/C24H32O6/c1-21-12-17(25)20-15(16(21)5-4-14(21)10-19(26)27-3)11-18-24(30-18)13-23(28-8-9-29-23)7-6-22(20,24)2/h10,15-16,18,20H,4-9,11-13H2,1-3H3/b14-10-/t15-,16-,18-,20+,21+,22+,24-/m0/s1
InChIKeyKHHCFNPTDFMIRY-YIPWIQKYSA-N
MW416.51 g/mol
LogP3.18
Rot. Bonds1

About 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

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 (PubChem CID 134990529) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134990529
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Namemethyl (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
SMILESCOC(=O)/C=C1/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/C24H32O6/c1-21-12-17(25)20-15(16(21)5-4-14(21)10-19(26)27-3)11-18-24(30-18)13-23(28-8-9-29-23)7-6-22(20,24)2/h10,15-16,18,20H,4-9,11-13H2,1-3H3/b14-10-/t15-,16-,18-,20+,21+,22+,24-/m0/s1
InChIKeyKHHCFNPTDFMIRY-YIPWIQKYSA-N
XLogP3.18
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
methyl (2E)-2-[(6R,8R,9R,10R,13R,14R)-6-fluoro-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
CID 125035786
methyl (2E)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 5354401
methyl (2Z)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 6385100
methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
CID 99568508
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 173368776
(5S,8R,9S,10S,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11868100
(5R,8R,9S,10S,13R,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11867637
(5R,8S,9R,10R,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 124911023
CID 118406735
CID 118406735
[(2E)-2-[(8R,9R,10S,13R,14R)-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
CID 125036267
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid
CID 70578945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C1/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 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?
The InChIKey is KHHCFNPTDFMIRY-YIPWIQKYSA-N. The full InChI is InChI=1S/C24H32O6/c1-21-12-17(25)20-15(16(21)5-4-14(21)10-19(26)27-3)11-18-24(30-18)13-23(28-8-9-29-23)7-6-22(20,24)2/h10,15-16,18,20H,4-9,11-13H2,1-3H3/b14-10-/t15-,16-,18-,20+,21+,22+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.51 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134990529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).