(4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene

C20H30O3 — CID 163115001

IUPAC(4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene
SMILESCC1=C2CC[C@]3(C)O[C@H]3CC[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1
InChIInChI=1S/C20H30O3/c1-13-5-6-17-20(4,22-17)10-8-18-19(3,23-18)9-7-15-14(2)12-21-16(15)11-13/h11,16-18H,5-10,12H2,1-4H3/b13-11+/t16-,17-,18+,19+,20-/m1/s1
InChIKeyWPRIFZUNNHYSIH-VCEMBVCWSA-N
MW318.46 g/mol
LogP4.32
Rot. Bonds

About (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene

(4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene (PubChem CID 163115001) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene.

Molecular Properties

Compound Name(4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene
PubChem CID163115001
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene
SMILESCC1=C2CC[C@]3(C)O[C@H]3CC[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1
InChIInChI=1S/C20H30O3/c1-13-5-6-17-20(4,22-17)10-8-18-19(3,23-18)9-7-15-14(2)12-21-16(15)11-13/h11,16-18H,5-10,12H2,1-4H3/b13-11+/t16-,17-,18+,19+,20-/m1/s1
InChIKeyWPRIFZUNNHYSIH-VCEMBVCWSA-N
XLogP4.32
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene?
The IUPAC name of (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene (CID 163115001) is (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene.
What is the SMILES notation for (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene?
The canonical SMILES for (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene is CC1=C2CC[C@]3(C)O[C@H]3CC[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1.
What is the InChIKey of (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene?
The InChIKey is WPRIFZUNNHYSIH-VCEMBVCWSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-5-6-17-20(4,22-17)10-8-18-19(3,23-18)9-7-15-14(2)12-21-16(15)11-13/h11,16-18H,5-10,12H2,1-4H3/b13-11+/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene?
(4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene has a molecular weight of 318.46 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,9R,11R,14E,16R)-4,9,14,19-tetramethyl-5,10,17-trioxatetracyclo[14.3.0.04,6.09,11]nonadeca-1(19),14-diene is sourced from PubChem (CID 163115001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).