2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate

C22H34O4 — CID 162970612

IUPAC2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate
SMILESCC(=O)OCC(C)/C1=C/[C@@H]2O[C@]2(C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1
InChIInChI=1S/C22H34O4/c1-15-7-6-11-21(4)20(26-21)13-18(16(2)14-24-17(3)23)10-12-22(5)19(25-22)9-8-15/h7,13,16,19-20H,6,8-12,14H2,1-5H3/b15-7+,18-13+/t16?,19-,20+,21-,22-/m1/s1
InChIKeyDNKIONNROSAFRO-QDSRWJPWSA-N
MW362.51 g/mol
LogP4.73
Rot. Bonds3

About 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate

2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate (PubChem CID 162970612) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate.

Molecular Properties

Compound Name2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate
PubChem CID162970612
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate
SMILESCC(=O)OCC(C)/C1=C/[C@@H]2O[C@]2(C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1
InChIInChI=1S/C22H34O4/c1-15-7-6-11-21(4)20(26-21)13-18(16(2)14-24-17(3)23)10-12-22(5)19(25-22)9-8-15/h7,13,16,19-20H,6,8-12,14H2,1-5H3/b15-7+,18-13+/t16?,19-,20+,21-,22-/m1/s1
InChIKeyDNKIONNROSAFRO-QDSRWJPWSA-N
XLogP4.73
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate with MolForge

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Related Compounds

methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
CID 10544586
[(1S,4E,6S,7R,10E,14S)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
CID 6442232
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
CID 163115986
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol
CID 163112532
(4E,8Z,10Z)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 20847666
(1S,6S,8R,15R)-3,8,12-trimethyl-16-methylidene-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11-dien-15-ol
CID 162869434
4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol
CID 75954571
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
2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-ol
CID 71438233

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate?
The IUPAC name of 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate (CID 162970612) is 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate.
What is the SMILES notation for 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate?
The canonical SMILES for 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate is CC(=O)OCC(C)/C1=C/[C@@H]2O[C@]2(C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1.
What is the InChIKey of 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate?
The InChIKey is DNKIONNROSAFRO-QDSRWJPWSA-N. The full InChI is InChI=1S/C22H34O4/c1-15-7-6-11-21(4)20(26-21)13-18(16(2)14-24-17(3)23)10-12-22(5)19(25-22)9-8-15/h7,13,16,19-20H,6,8-12,14H2,1-5H3/b15-7+,18-13+/t16?,19-,20+,21-,22-/m1/s1.
What are the key properties of 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate?
2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate is sourced from PubChem (CID 162970612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).