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

C24H30O6 — CID 91216868

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C=C2CC(=O)CC[C@]2(C)C23OC2C[C@@]2(C)C(CC[C@@]24CCC(=O)O4)[C@H]13
InChIInChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h11,15-17,19H,4-10,12H2,1-3H3/t15-,16?,17?,19+,21+,22+,23-,24?/m1/s1
InChIKeyFGDFBDMCHJUKLV-WSHBGIRESA-N
MW414.50 g/mol
LogP3.12
Rot. Bonds1

About 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

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 (PubChem CID 91216868) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID91216868
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C=C2CC(=O)CC[C@]2(C)C23OC2C[C@@]2(C)C(CC[C@@]24CCC(=O)O4)[C@H]13
InChIInChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h11,15-17,19H,4-10,12H2,1-3H3/t15-,16?,17?,19+,21+,22+,23-,24?/m1/s1
InChIKeyFGDFBDMCHJUKLV-WSHBGIRESA-N
XLogP3.12
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.12
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 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 with MolForge

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Related Compounds

methyl 3-[(1R,2S,9R,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-yl]prop-2-enoate
CID 90775511
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
(1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione
CID 90923579
methyl (1R,2S,9R,14R,15S,17S)-5-ethoxy-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-5,7-diene-14,2'-oxolane]-9-carboxylate
CID 59086368
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione
CID 91147075
methyl (1R,9R,14R,17R)-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 163767611
methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 91383914
CID 58834251
CID 58834251
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C=C2CC(=O)CC[C@]2(C)C23OC2C[C@@]2(C)C(CC[C@@]24CCC(=O)O4)[C@H]13.
What is the InChIKey of 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?
The InChIKey is FGDFBDMCHJUKLV-WSHBGIRESA-N. The full InChI is InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h11,15-17,19H,4-10,12H2,1-3H3/t15-,16?,17?,19+,21+,22+,23-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 414.50 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91216868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).