methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate

C21H32O6 — CID 163030789

IUPACmethyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@](C)(OO)/C=C/C[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C21H32O6/c1-14(18(22)24-5)15-7-12-21(4)16(25-21)8-11-19(2,27-23)9-6-10-20(3)17(13-15)26-20/h6,9,15-17,23H,1,7-8,10-13H2,2-5H3/b9-6+/t15-,16+,17-,19-,20+,21+/m1/s1
InChIKeyBFAFHXDINGOVQJ-CZNDBFSFSA-N
MW380.48 g/mol
LogP3.81
Rot. Bonds3

About methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate

methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate (PubChem CID 163030789) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate
PubChem CID163030789
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Namemethyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@](C)(OO)/C=C/C[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C21H32O6/c1-14(18(22)24-5)15-7-12-21(4)16(25-21)8-11-19(2,27-23)9-6-10-20(3)17(13-15)26-20/h6,9,15-17,23H,1,7-8,10-13H2,2-5H3/b9-6+/t15-,16+,17-,19-,20+,21+/m1/s1
InChIKeyBFAFHXDINGOVQJ-CZNDBFSFSA-N
XLogP3.81
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate (CID 163030789) is methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@]2(C)O[C@H]2CC[C@](C)(OO)/C=C/C[C@]2(C)O[C@@H]2C1.
What is the InChIKey of methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate?
The InChIKey is BFAFHXDINGOVQJ-CZNDBFSFSA-N. The full InChI is InChI=1S/C21H32O6/c1-14(18(22)24-5)15-7-12-21(4)16(25-21)8-11-19(2,27-23)9-6-10-20(3)17(13-15)26-20/h6,9,15-17,23H,1,7-8,10-13H2,2-5H3/b9-6+/t15-,16+,17-,19-,20+,21+/m1/s1.
What are the key properties of methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate?
methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate has a molecular weight of 380.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R,6S,8S,11S,12E,15S)-11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl]prop-2-enoate is sourced from PubChem (CID 163030789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).