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

C21H32O4 — CID 163166931

IUPACmethyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
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-/m1/s1
InChIKeyTVVNXCQSQGSPEY-FXAUWGBCSA-N
MW348.48 g/mol
LogP4.34
Rot. Bonds2

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

methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate (PubChem CID 163166931) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 2-[(1S,3R,6R,8R,11E,15S)-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,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
PubChem CID163166931
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
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-/m1/s1
InChIKeyTVVNXCQSQGSPEY-FXAUWGBCSA-N
XLogP4.34
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.34
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,3R,6R,8R,11E,15S)-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,3R,6R,8R,11E,15S)-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,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate (CID 163166931) is methyl 2-[(1S,3R,6R,8R,11E,15S)-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,3R,6R,8R,11E,15S)-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,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC[C@]2(C)O[C@H]2C1.
What is the InChIKey of methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate?
The InChIKey is TVVNXCQSQGSPEY-FXAUWGBCSA-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-/m1/s1.
What are the key properties of methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate?
methyl 2-[(1S,3R,6R,8R,11E,15S)-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 348.48 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,6R,8R,11E,15S)-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 163166931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).