(1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one

C20H28O6 — CID 139583765

IUPAC(1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one
SMILESC=C[C@]1(C)C[C@@H](O)C2=C(C(=O)[C@@]3(O)OC[C@]24CCCC(C)(C)[C@]43O)[C@@H]1O
InChIInChI=1S/C20H28O6/c1-5-17(4)9-11(21)13-12(14(17)22)15(23)19(24)20(25)16(2,3)7-6-8-18(13,20)10-26-19/h5,11,14,21-22,24-25H,1,6-10H2,2-4H3/t11-,14+,17-,18-,19-,20+/m1/s1
InChIKeySKVSRCSHPJLAFK-OYWFEPEISA-N
MW364.44 g/mol
LogP0.83
Rot. Bonds1

About (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one

(1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one (PubChem CID 139583765) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one.

Molecular Properties

Compound Name(1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one
PubChem CID139583765
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one
SMILESC=C[C@]1(C)C[C@@H](O)C2=C(C(=O)[C@@]3(O)OC[C@]24CCCC(C)(C)[C@]43O)[C@@H]1O
InChIInChI=1S/C20H28O6/c1-5-17(4)9-11(21)13-12(14(17)22)15(23)19(24)20(25)16(2,3)7-6-8-18(13,20)10-26-19/h5,11,14,21-22,24-25H,1,6-10H2,2-4H3/t11-,14+,17-,18-,19-,20+/m1/s1
InChIKeySKVSRCSHPJLAFK-OYWFEPEISA-N
XLogP0.83
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one?
The IUPAC name of (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one (CID 139583765) is (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one.
What is the SMILES notation for (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one?
The canonical SMILES for (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one is C=C[C@]1(C)C[C@@H](O)C2=C(C(=O)[C@@]3(O)OC[C@]24CCCC(C)(C)[C@]43O)[C@@H]1O.
What is the InChIKey of (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one?
The InChIKey is SKVSRCSHPJLAFK-OYWFEPEISA-N. The full InChI is InChI=1S/C20H28O6/c1-5-17(4)9-11(21)13-12(14(17)22)15(23)19(24)20(25)16(2,3)7-6-8-18(13,20)10-26-19/h5,11,14,21-22,24-25H,1,6-10H2,2-4H3/t11-,14+,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one?
(1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one has a molecular weight of 364.44 g/mol, XLogP of 0.83, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6R,9S,10S)-5-ethenyl-3,6,9,10-tetrahydroxy-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-8-one is sourced from PubChem (CID 139583765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).