(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione

C19H26O6 — CID 44612899

IUPAC(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione
SMILESC=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12
InChIInChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h8-10,12-16,20,22-23H,1,5-6H2,2-4H3/t8-,9+,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1
InChIKeyRHXXBQHEZAHGGS-MHSWQEBQSA-N
MW350.41 g/mol
LogP0.44
Rot. Bonds

About (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione

(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione (PubChem CID 44612899) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione.

Molecular Properties

Compound Name(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione
PubChem CID44612899
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione
SMILESC=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12
InChIInChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h8-10,12-16,20,22-23H,1,5-6H2,2-4H3/t8-,9+,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1
InChIKeyRHXXBQHEZAHGGS-MHSWQEBQSA-N
XLogP0.44
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione?
The IUPAC name of (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione (CID 44612899) is (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione.
What is the SMILES notation for (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione?
The canonical SMILES for (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione is C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12.
What is the InChIKey of (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione?
The InChIKey is RHXXBQHEZAHGGS-MHSWQEBQSA-N. The full InChI is InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h8-10,12-16,20,22-23H,1,5-6H2,2-4H3/t8-,9+,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1.
What are the key properties of (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione?
(1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione has a molecular weight of 350.41 g/mol, XLogP of 0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8S,9S,10S,11R,12R,13R,16R)-8,9,12-trihydroxy-2,10,16-trimethyl-6-methylidene-14-oxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,15-dione is sourced from PubChem (CID 44612899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).