(1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione

C19H24O7 — CID 44614661

IUPAC(1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
SMILESCC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)C[C@@]12O
InChIInChI=1S/C19H24O7/c1-7-5-9(20)15(23)18(4)14-12(22)13-8(2)11(16(24)26-13)17(14,3)10(21)6-19(7,18)25/h5,8,11-15,22-23,25H,6H2,1-4H3/t8-,11-,12+,13-,14+,15-,17+,18+,19-/m1/s1
InChIKeyFQVPJGXCVDLDQQ-SXIYMSMZSA-N
MW364.39 g/mol
LogP-0.24
Rot. Bonds

About (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione

(1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione (PubChem CID 44614661) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione.

Molecular Properties

Compound Name(1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
PubChem CID44614661
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name(1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
SMILESCC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)C[C@@]12O
InChIInChI=1S/C19H24O7/c1-7-5-9(20)15(23)18(4)14-12(22)13-8(2)11(16(24)26-13)17(14,3)10(21)6-19(7,18)25/h5,8,11-15,22-23,25H,6H2,1-4H3/t8-,11-,12+,13-,14+,15-,17+,18+,19-/m1/s1
InChIKeyFQVPJGXCVDLDQQ-SXIYMSMZSA-N
XLogP-0.24
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione?
The IUPAC name of (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione (CID 44614661) is (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione.
What is the SMILES notation for (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione?
The canonical SMILES for (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione is CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)C[C@@]12O.
What is the InChIKey of (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione?
The InChIKey is FQVPJGXCVDLDQQ-SXIYMSMZSA-N. The full InChI is InChI=1S/C19H24O7/c1-7-5-9(20)15(23)18(4)14-12(22)13-8(2)11(16(24)26-13)17(14,3)10(21)6-19(7,18)25/h5,8,11-15,22-23,25H,6H2,1-4H3/t8-,11-,12+,13-,14+,15-,17+,18+,19-/m1/s1.
What are the key properties of (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione?
(1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione has a molecular weight of 364.39 g/mol, XLogP of -0.24, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,9S,10S,11R,12R,13R,16R)-5,9,12-trihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione is sourced from PubChem (CID 44614661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).