(1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol

C20H30O4 — CID 162882286

IUPAC(1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol
SMILESCC1=CCC[C@@]2(C)O[C@H]2CC/C(C)=C/[C@@H]2O[C@@H](O)[C@@]3(C)O[C@@]23CC1
InChIInChI=1S/C20H30O4/c1-13-6-5-10-18(3)15(23-18)8-7-14(2)12-16-20(11-9-13)19(4,24-20)17(21)22-16/h6,12,15-17,21H,5,7-11H2,1-4H3/b13-6?,14-12+/t15-,16-,17+,18+,19+,20-/m0/s1
InChIKeyNPQGFYMXLKPQTD-PQOCLOGJSA-N
MW334.46 g/mol
LogP3.64
Rot. Bonds

About (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol

(1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol (PubChem CID 162882286) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol.

Molecular Properties

Compound Name(1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol
PubChem CID162882286
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol
SMILESCC1=CCC[C@@]2(C)O[C@H]2CC/C(C)=C/[C@@H]2O[C@@H](O)[C@@]3(C)O[C@@]23CC1
InChIInChI=1S/C20H30O4/c1-13-6-5-10-18(3)15(23-18)8-7-14(2)12-16-20(11-9-13)19(4,24-20)17(21)22-16/h6,12,15-17,21H,5,7-11H2,1-4H3/b13-6?,14-12+/t15-,16-,17+,18+,19+,20-/m0/s1
InChIKeyNPQGFYMXLKPQTD-PQOCLOGJSA-N
XLogP3.64
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
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 (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol?
The IUPAC name of (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol (CID 162882286) is (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol.
What is the SMILES notation for (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol?
The canonical SMILES for (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol is CC1=CCC[C@@]2(C)O[C@H]2CC/C(C)=C/[C@@H]2O[C@@H](O)[C@@]3(C)O[C@@]23CC1.
What is the InChIKey of (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol?
The InChIKey is NPQGFYMXLKPQTD-PQOCLOGJSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-6-5-10-18(3)15(23-18)8-7-14(2)12-16-20(11-9-13)19(4,24-20)17(21)22-16/h6,12,15-17,21H,5,7-11H2,1-4H3/b13-6?,14-12+/t15-,16-,17+,18+,19+,20-/m0/s1.
What are the key properties of (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol?
(1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol has a molecular weight of 334.46 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,10S,13E,15S,17R,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol is sourced from PubChem (CID 162882286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).