methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate

C25H32O6 — CID 89374453

IUPACmethyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate
SMILESCOC(=O)CC1CC2=CC(=O)CCC2(C)[C@@]23OC2CC2(C)C(CC[C@@]24CCC(=O)O4)C13
InChIInChI=1S/C25H32O6/c1-22-7-4-16(26)12-15(22)10-14(11-20(28)29-3)21-17-5-8-24(9-6-19(27)31-24)23(17,2)13-18-25(21,22)30-18/h12,14,17-18,21H,4-11,13H2,1-3H3/t14?,17?,18?,21?,22?,23?,24-,25-/m1/s1
InChIKeyKCEZUUBWVBDXLV-FBORHHISSA-N
MW428.53 g/mol
LogP3.51
Rot. Bonds2

About methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate

methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate (PubChem CID 89374453) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate
PubChem CID89374453
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Namemethyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate
SMILESCOC(=O)CC1CC2=CC(=O)CCC2(C)[C@@]23OC2CC2(C)C(CC[C@@]24CCC(=O)O4)C13
InChIInChI=1S/C25H32O6/c1-22-7-4-16(26)12-15(22)10-14(11-20(28)29-3)21-17-5-8-24(9-6-19(27)31-24)23(17,2)13-18-25(21,22)30-18/h12,14,17-18,21H,4-11,13H2,1-3H3/t14?,17?,18?,21?,22?,23?,24-,25-/m1/s1
InChIKeyKCEZUUBWVBDXLV-FBORHHISSA-N
XLogP3.51
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate with MolForge

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Related Compounds

methyl (2S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58606549
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788
methyl (1R,2S,10R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 134695348
(2S,14R,15S,17S)-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 22833809
(1R,2S,9R,14R,15S,17R)-N-methoxy-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 89372582
(1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-9-(2-oxoacetyl)spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione;rubidium(1+)
CID 59769803
N-[(1R,2S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]-2,2,2-trifluoroacetamide
CID 162541221
(14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59936873
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59100398
methyl 2-[(1R,2S,9R,14R,15S,17R)-5-(2-hydroxyethyl)-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-yl]acetate
CID 89301497
CID 58834251
CID 58834251
methyl (2S,9R,10R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-carboxylate
CID 91216868

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate?
The IUPAC name of methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate (CID 89374453) is methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate?
The canonical SMILES for methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate is COC(=O)CC1CC2=CC(=O)CCC2(C)[C@@]23OC2CC2(C)C(CC[C@@]24CCC(=O)O4)C13.
What is the InChIKey of methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate?
The InChIKey is KCEZUUBWVBDXLV-FBORHHISSA-N. The full InChI is InChI=1S/C25H32O6/c1-22-7-4-16(26)12-15(22)10-14(11-20(28)29-3)21-17-5-8-24(9-6-19(27)31-24)23(17,2)13-18-25(21,22)30-18/h12,14,17-18,21H,4-11,13H2,1-3H3/t14?,17?,18?,21?,22?,23?,24-,25-/m1/s1.
What are the key properties of methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate?
methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate has a molecular weight of 428.53 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate is sourced from PubChem (CID 89374453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).