(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene

C20H32O2 — CID 101316745

IUPAC(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
SMILESC=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C20H32O2/c1-14(2)16-10-12-20(5)17(21-20)9-8-15(3)7-6-11-19(4)18(13-16)22-19/h7,16-18H,1,6,8-13H2,2-5H3/b15-7+/t16-,17+,18+,19+,20+/m1/s1
InChIKeyNPKDOBIAPZDTFU-XHHZXLDQSA-N
MW304.47 g/mol
LogP5.18
Rot. Bonds1

About (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene

(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene (PubChem CID 101316745) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene.

Molecular Properties

Compound Name(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
PubChem CID101316745
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
SMILESC=C(C)[C@@H]1CC[C@]2(C)O[C@H]2CC/C(C)=C/CC[C@]2(C)O[C@H]2C1
InChIInChI=1S/C20H32O2/c1-14(2)16-10-12-20(5)17(21-20)9-8-15(3)7-6-11-19(4)18(13-16)22-19/h7,16-18H,1,6,8-13H2,2-5H3/b15-7+/t16-,17+,18+,19+,20+/m1/s1
InChIKeyNPKDOBIAPZDTFU-XHHZXLDQSA-N
XLogP5.18
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene?
The IUPAC name of (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene (CID 101316745) is (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene.
What is the SMILES notation for (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene?
The canonical SMILES for (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene is C=C(C)[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 (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene?
The InChIKey is NPKDOBIAPZDTFU-XHHZXLDQSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)16-10-12-20(5)17(21-20)9-8-15(3)7-6-11-19(4)18(13-16)22-19/h7,16-18H,1,6,8-13H2,2-5H3/b15-7+/t16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene?
(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene has a molecular weight of 304.47 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene is sourced from PubChem (CID 101316745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).