methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate

C28H40O5 — CID 122192428

IUPACmethyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C/C[C@@H]2[C@](C)(CC[C@@]23O[C@@H](C=C(C)C)C[C@@H]3C)C[C@H]2[C@@H]1C(=O)C[C@@]2(C)O
InChIInChI=1S/C28H40O5/c1-17(2)13-20-14-18(3)28(33-20)12-11-26(4)15-21-25(22(29)16-27(21,5)31)19(7-9-23(26)28)8-10-24(30)32-6/h7-8,10,13,18,20-21,23,25,31H,9,11-12,14-16H2,1-6H3/b10-8+,19-7-/t18-,20-,21-,23+,25+,26+,27+,28-/m0/s1
InChIKeyDWHRNASDAKZGRD-DTQIDITCSA-N
MW456.62 g/mol
LogP4.94
Rot. Bonds3

About methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate

methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate (PubChem CID 122192428) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate
PubChem CID122192428
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Namemethyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C/C[C@@H]2[C@](C)(CC[C@@]23O[C@@H](C=C(C)C)C[C@@H]3C)C[C@H]2[C@@H]1C(=O)C[C@@]2(C)O
InChIInChI=1S/C28H40O5/c1-17(2)13-20-14-18(3)28(33-20)12-11-26(4)15-21-25(22(29)16-27(21,5)31)19(7-9-23(26)28)8-10-24(30)32-6/h7-8,10,13,18,20-21,23,25,31H,9,11-12,14-16H2,1-6H3/b10-8+,19-7-/t18-,20-,21-,23+,25+,26+,27+,28-/m0/s1
InChIKeyDWHRNASDAKZGRD-DTQIDITCSA-N
XLogP4.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate (CID 122192428) is methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate is COC(=O)/C=C/C1=C/C[C@@H]2[C@](C)(CC[C@@]23O[C@@H](C=C(C)C)C[C@@H]3C)C[C@H]2[C@@H]1C(=O)C[C@@]2(C)O.
What is the InChIKey of methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate?
The InChIKey is DWHRNASDAKZGRD-DTQIDITCSA-N. The full InChI is InChI=1S/C28H40O5/c1-17(2)13-20-14-18(3)28(33-20)12-11-26(4)15-21-25(22(29)16-27(21,5)31)19(7-9-23(26)28)8-10-24(30)32-6/h7-8,10,13,18,20-21,23,25,31H,9,11-12,14-16H2,1-6H3/b10-8+,19-7-/t18-,20-,21-,23+,25+,26+,27+,28-/m0/s1.
What are the key properties of methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate?
methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate has a molecular weight of 456.62 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1'R,2S,3S,3'S,4'R,5R,7'S,8'Z,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-yl]prop-2-enoate is sourced from PubChem (CID 122192428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).