(1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione

C21H24O5 — CID 134944067

IUPAC(1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione
SMILESCC(C)=C[C@H]1O[C@@]23C(=O)C=CC(=O)C2=C[C@@H]2[C@H](CC[C@]2(C)O)C3(C)C1=O
InChIInChI=1S/C21H24O5/c1-11(2)9-16-18(24)20(4)12-7-8-19(3,25)13(12)10-14-15(22)5-6-17(23)21(14,20)26-16/h5-6,9-10,12-13,16,25H,7-8H2,1-4H3/t12-,13+,16+,19-,20?,21+/m0/s1
InChIKeyMCGMYKPCCJOWKR-VPNIZCHYSA-N
MW356.42 g/mol
LogP2.09
Rot. Bonds1

About (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione

(1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione (PubChem CID 134944067) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione.

Molecular Properties

Compound Name(1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione
PubChem CID134944067
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione
SMILESCC(C)=C[C@H]1O[C@@]23C(=O)C=CC(=O)C2=C[C@@H]2[C@H](CC[C@]2(C)O)C3(C)C1=O
InChIInChI=1S/C21H24O5/c1-11(2)9-16-18(24)20(4)12-7-8-19(3,25)13(12)10-14-15(22)5-6-17(23)21(14,20)26-16/h5-6,9-10,12-13,16,25H,7-8H2,1-4H3/t12-,13+,16+,19-,20?,21+/m0/s1
InChIKeyMCGMYKPCCJOWKR-VPNIZCHYSA-N
XLogP2.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione?
The IUPAC name of (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione (CID 134944067) is (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione.
What is the SMILES notation for (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione?
The canonical SMILES for (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione is CC(C)=C[C@H]1O[C@@]23C(=O)C=CC(=O)C2=C[C@@H]2[C@H](CC[C@]2(C)O)C3(C)C1=O.
What is the InChIKey of (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione?
The InChIKey is MCGMYKPCCJOWKR-VPNIZCHYSA-N. The full InChI is InChI=1S/C21H24O5/c1-11(2)9-16-18(24)20(4)12-7-8-19(3,25)13(12)10-14-15(22)5-6-17(23)21(14,20)26-16/h5-6,9-10,12-13,16,25H,7-8H2,1-4H3/t12-,13+,16+,19-,20?,21+/m0/s1.
What are the key properties of (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione?
(1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione has a molecular weight of 356.42 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,9S,10R)-9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2-oxatetracyclo[10.4.0.01,5.06,10]hexadeca-11,14-diene-4,13,16-trione is sourced from PubChem (CID 134944067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).