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

C27H36O6 — CID 89301497

IUPACmethyl 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
SMILESCOC(=O)CC1C=C2C=C(CCO)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)C(CC[C@@]24CCC(=O)O4)C13
InChIInChI=1S/C27H36O6/c1-24-8-4-16(7-11-28)12-18(24)13-17(14-22(30)31-3)23-19-5-9-26(10-6-21(29)33-26)25(19,2)15-20-27(23,24)32-20/h12-13,17,19-20,23,28H,4-11,14-15H2,1-3H3/t17?,19?,20-,23?,24+,25+,26-,27-/m1/s1
InChIKeyPXCQFPLVJWSUDD-JSTWAQEASA-N
MW456.58 g/mol
LogP3.86
Rot. Bonds4

About 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

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 (PubChem CID 89301497) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID89301497
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Namemethyl 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
SMILESCOC(=O)CC1C=C2C=C(CCO)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)C(CC[C@@]24CCC(=O)O4)C13
InChIInChI=1S/C27H36O6/c1-24-8-4-16(7-11-28)12-18(24)13-17(14-22(30)31-3)23-19-5-9-26(10-6-21(29)33-26)25(19,2)15-20-27(23,24)32-20/h12-13,17,19-20,23,28H,4-11,14-15H2,1-3H3/t17?,19?,20-,23?,24+,25+,26-,27-/m1/s1
InChIKeyPXCQFPLVJWSUDD-JSTWAQEASA-N
XLogP3.86
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
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
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
CID 58834251
CID 58834251
(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
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
(1R,2S,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione
CID 59067657
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1C=C2C=C(CCO)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)C(CC[C@@]24CCC(=O)O4)C13.
What is the InChIKey of 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?
The InChIKey is PXCQFPLVJWSUDD-JSTWAQEASA-N. The full InChI is InChI=1S/C27H36O6/c1-24-8-4-16(7-11-28)12-18(24)13-17(14-22(30)31-3)23-19-5-9-26(10-6-21(29)33-26)25(19,2)15-20-27(23,24)32-20/h12-13,17,19-20,23,28H,4-11,14-15H2,1-3H3/t17?,19?,20-,23?,24+,25+,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.58 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89301497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).