(1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

C20H28O3 — CID 10087143

IUPAC(1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C20H28O3/c1-13-7-5-8-14(2)11-17-16(15(3)19(21)22-17)12-18-20(4,23-18)10-6-9-13/h8-9,16-18H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17-,18-,20+/m0/s1
InChIKeyDFVBARBOGQRBPH-ULYAPGBTSA-N
MW316.44 g/mol
LogP4.49
Rot. Bonds

About (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one

(1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (PubChem CID 10087143) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.

Molecular Properties

Compound Name(1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
PubChem CID10087143
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C20H28O3/c1-13-7-5-8-14(2)11-17-16(15(3)19(21)22-17)12-18-20(4,23-18)10-6-9-13/h8-9,16-18H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17-,18-,20+/m0/s1
InChIKeyDFVBARBOGQRBPH-ULYAPGBTSA-N
XLogP4.49
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The IUPAC name of (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one (CID 10087143) is (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one.
What is the SMILES notation for (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The canonical SMILES for (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@H]3C[C@@H]12.
What is the InChIKey of (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
The InChIKey is DFVBARBOGQRBPH-ULYAPGBTSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-7-5-8-14(2)11-17-16(15(3)19(21)22-17)12-18-20(4,23-18)10-6-9-13/h8-9,16-18H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17-,18-,20+/m0/s1.
What are the key properties of (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one?
(1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one has a molecular weight of 316.44 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,8E,12E,15S)-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one is sourced from PubChem (CID 10087143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).