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

C24H32O5 — CID 163767611

IUPACmethyl (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
SMILESCOC(=O)C1CC2=CCCCC2(C)[C@@]23O[C@@H]2CC2(C)C(CC[C@@]24CCC(=O)O4)C13
InChIInChI=1S/C24H32O5/c1-21-9-5-4-6-14(21)12-15(20(26)27-3)19-16-7-10-23(11-8-18(25)29-23)22(16,2)13-17-24(19,21)28-17/h6,15-17,19H,4-5,7-13H2,1-3H3/t15?,16?,17-,19?,21?,22?,23-,24-/m1/s1
InChIKeyMDSDSNHZGBUVTQ-NRGSLBHHSA-N
MW400.52 g/mol
LogP3.95
Rot. Bonds1

About 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

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 (PubChem CID 163767611) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163767611
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Namemethyl (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
SMILESCOC(=O)C1CC2=CCCCC2(C)[C@@]23O[C@@H]2CC2(C)C(CC[C@@]24CCC(=O)O4)C13
InChIInChI=1S/C24H32O5/c1-21-9-5-4-6-14(21)12-15(20(26)27-3)19-16-7-10-23(11-8-18(25)29-23)22(16,2)13-17-24(19,21)28-17/h6,15-17,19H,4-5,7-13H2,1-3H3/t15?,16?,17-,19?,21?,22?,23-,24-/m1/s1
InChIKeyMDSDSNHZGBUVTQ-NRGSLBHHSA-N
XLogP3.95
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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
(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
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
methyl (1R,2S,9R,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;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 87602739
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CC2=CCCCC2(C)[C@@]23O[C@@H]2CC2(C)C(CC[C@@]24CCC(=O)O4)C13.
What is the InChIKey of 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?
The InChIKey is MDSDSNHZGBUVTQ-NRGSLBHHSA-N. The full InChI is InChI=1S/C24H32O5/c1-21-9-5-4-6-14(21)12-15(20(26)27-3)19-16-7-10-23(11-8-18(25)29-23)22(16,2)13-17-24(19,21)28-17/h6,15-17,19H,4-5,7-13H2,1-3H3/t15?,16?,17-,19?,21?,22?,23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 400.52 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163767611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).