methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate

C21H32O4 — CID 44518134

IUPACmethyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
SMILESC/C/1=C\CC[C@@]2([C@@H](O2)C[C@H](CC[C@@]3([C@H](O3)CC1)C)C(=C)C(=O)OC)C
InChIInChI=1S/C21H32O4/c1-14-7-6-11-20(3)18(25-20)13-16(15(2)19(22)23-5)10-12-21(4)17(24-21)9-8-14/h7,16-18H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20+,21+/m0/s1
InChIKeyTVVNXCQSQGSPEY-BMUFGWLNSA-N
MW348.50 g/mol
LogP3.50
Rot. Bonds3

About methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate

methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate (PubChem CID 44518134) has the molecular formula C21H32O4 and a molecular weight of 348.50 g/mol. Its IUPAC name is methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
PubChem CID44518134
Molecular FormulaC21H32O4
Molecular Weight348.50 g/mol
Exact Mass348.23
IUPAC Namemethyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
SMILESC/C/1=C\CC[C@@]2([C@@H](O2)C[C@H](CC[C@@]3([C@H](O3)CC1)C)C(=C)C(=O)OC)C
InChIInChI=1S/C21H32O4/c1-14-7-6-11-20(3)18(25-20)13-16(15(2)19(22)23-5)10-12-21(4)17(24-21)9-8-14/h7,16-18H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20+,21+/m0/s1
InChIKeyTVVNXCQSQGSPEY-BMUFGWLNSA-N
XLogP3.50
TPSA51.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity580

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate (CID 44518134) is methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate is C/C/1=C\CC[C@@]2([C@@H](O2)C[C@H](CC[C@@]3([C@H](O3)CC1)C)C(=C)C(=O)OC)C.
What is the InChIKey of methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate?
The InChIKey is TVVNXCQSQGSPEY-BMUFGWLNSA-N. The full InChI is InChI=1S/C21H32O4/c1-14-7-6-11-20(3)18(25-20)13-16(15(2)19(22)23-5)10-12-21(4)17(24-21)9-8-14/h7,16-18H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20+,21+/m0/s1.
What are the key properties of methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate?
methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate has a molecular weight of 348.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate is sourced from PubChem (CID 44518134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).