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

C20H30O5 — CID 139583136

IUPAC(1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol
SMILESC=C[C@@]1(C)CCC2=C([C@H]1O)[C@H](O)[C@]1(O)OC[C@@]23CCCC(C)(C)[C@@]31O
InChIInChI=1S/C20H30O5/c1-5-17(4)10-7-12-13(14(17)21)15(22)19(23)20(24)16(2,3)8-6-9-18(12,20)11-25-19/h5,14-15,21-24H,1,6-11H2,2-4H3/t14-,15+,17+,18+,19+,20-/m1/s1
InChIKeyFKRPVJRJQZWHMU-PTADQYPYSA-N
MW350.46 g/mol
LogP1.65
Rot. Bonds1

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

(1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol (PubChem CID 139583136) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol.

Molecular Properties

Compound Name(1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol
PubChem CID139583136
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol
SMILESC=C[C@@]1(C)CCC2=C([C@H]1O)[C@H](O)[C@]1(O)OC[C@@]23CCCC(C)(C)[C@@]31O
InChIInChI=1S/C20H30O5/c1-5-17(4)10-7-12-13(14(17)21)15(22)19(23)20(24)16(2,3)8-6-9-18(12,20)11-25-19/h5,14-15,21-24H,1,6-11H2,2-4H3/t14-,15+,17+,18+,19+,20-/m1/s1
InChIKeyFKRPVJRJQZWHMU-PTADQYPYSA-N
XLogP1.65
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(4aS,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581820
(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581817
(1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol
CID 156582591
(1R,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol
CID 156582590
(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol
CID 155705531
(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol
CID 134138872
(1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol
CID 139586830
(1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol
CID 10946660
(1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol
CID 10947171
7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 163115476
1,1,7,9a-tetramethyl-2,3,4,6,8,9-hexahydrobenzo[7]annulene-6,7-diol
CID 162943589

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol?
The IUPAC name of (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol (CID 139583136) is (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol.
What is the SMILES notation for (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol?
The canonical SMILES for (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol is C=C[C@@]1(C)CCC2=C([C@H]1O)[C@H](O)[C@]1(O)OC[C@@]23CCCC(C)(C)[C@@]31O.
What is the InChIKey of (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol?
The InChIKey is FKRPVJRJQZWHMU-PTADQYPYSA-N. The full InChI is InChI=1S/C20H30O5/c1-5-17(4)10-7-12-13(14(17)21)15(22)19(23)20(24)16(2,3)8-6-9-18(12,20)11-25-19/h5,14-15,21-24H,1,6-11H2,2-4H3/t14-,15+,17+,18+,19+,20-/m1/s1.
What are the key properties of (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol?
(1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol has a molecular weight of 350.46 g/mol, XLogP of 1.65, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol is sourced from PubChem (CID 139583136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).