(1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol

C20H32O5 — CID 72945527

IUPAC(1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol
SMILESC/C1=C\[C@@H]2O[C@@H](O)[C@@]3(C)O[C@@]23CC/C(C)=C/CC[C@](C)(O)[C@H](O)CC1
InChIInChI=1S/C20H32O5/c1-13-6-5-10-18(3,23)15(21)8-7-14(2)12-16-20(11-9-13)19(4,25-20)17(22)24-16/h6,12,15-17,21-23H,5,7-11H2,1-4H3/b13-6+,14-12+/t15-,16+,17-,18+,19-,20+/m1/s1
InChIKeyFCPVMRGLYDLISU-LOYPVWKESA-N
MW352.47 g/mol
LogP2.59
Rot. Bonds

About (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol

(1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol (PubChem CID 72945527) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol.

Molecular Properties

Compound Name(1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol
PubChem CID72945527
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol
SMILESC/C1=C\[C@@H]2O[C@@H](O)[C@@]3(C)O[C@@]23CC/C(C)=C/CC[C@](C)(O)[C@H](O)CC1
InChIInChI=1S/C20H32O5/c1-13-6-5-10-18(3,23)15(21)8-7-14(2)12-16-20(11-9-13)19(4,25-20)17(22)24-16/h6,12,15-17,21-23H,5,7-11H2,1-4H3/b13-6+,14-12+/t15-,16+,17-,18+,19-,20+/m1/s1
InChIKeyFCPVMRGLYDLISU-LOYPVWKESA-N
XLogP2.59
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol?
The IUPAC name of (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol (CID 72945527) is (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol.
What is the SMILES notation for (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol?
The canonical SMILES for (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol is C/C1=C\[C@@H]2O[C@@H](O)[C@@]3(C)O[C@@]23CC/C(C)=C/CC[C@](C)(O)[C@H](O)CC1.
What is the InChIKey of (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol?
The InChIKey is FCPVMRGLYDLISU-LOYPVWKESA-N. The full InChI is InChI=1S/C20H32O5/c1-13-6-5-10-18(3,23)15(21)8-7-14(2)12-16-20(11-9-13)19(4,25-20)17(22)24-16/h6,12,15-17,21-23H,5,7-11H2,1-4H3/b13-6+,14-12+/t15-,16+,17-,18+,19-,20+/m1/s1.
What are the key properties of (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol?
(1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol has a molecular weight of 352.47 g/mol, XLogP of 2.59, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,8S,9R,12E,14S,16R,17S)-4,8,12,17-tetramethyl-15,18-dioxatricyclo[12.4.0.01,17]octadeca-4,12-diene-8,9,16-triol is sourced from PubChem (CID 72945527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).