(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione

C22H30O7 — CID 146682291

IUPAC(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione
SMILESCc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)[C@@H]3O[C@](O)(CC[C@H](C)[C@H]1C2)C(C)(C)C3=O
InChIInChI=1S/C22H30O7/c1-10-7-8-22(26)20(4,5)17(23)16(29-22)18(24)21(6)14(10)9-13-15(28-21)11(2)12(3)27-19(13)25/h10,14,16,18,24,26H,7-9H2,1-6H3/t10-,14+,16+,18+,21-,22+/m0/s1
InChIKeyQNQZYCSIYIBTGT-RGFUBJRLSA-N
MW406.48 g/mol
LogP2.04
Rot. Bonds

About (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione

(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione (PubChem CID 146682291) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione.

Molecular Properties

Compound Name(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione
PubChem CID146682291
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione
SMILESCc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)[C@@H]3O[C@](O)(CC[C@H](C)[C@H]1C2)C(C)(C)C3=O
InChIInChI=1S/C22H30O7/c1-10-7-8-22(26)20(4,5)17(23)16(29-22)18(24)21(6)14(10)9-13-15(28-21)11(2)12(3)27-19(13)25/h10,14,16,18,24,26H,7-9H2,1-6H3/t10-,14+,16+,18+,21-,22+/m0/s1
InChIKeyQNQZYCSIYIBTGT-RGFUBJRLSA-N
XLogP2.04
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione?
The IUPAC name of (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione (CID 146682291) is (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione.
What is the SMILES notation for (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione?
The canonical SMILES for (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione is Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)[C@@H]3O[C@](O)(CC[C@H](C)[C@H]1C2)C(C)(C)C3=O.
What is the InChIKey of (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione?
The InChIKey is QNQZYCSIYIBTGT-RGFUBJRLSA-N. The full InChI is InChI=1S/C22H30O7/c1-10-7-8-22(26)20(4,5)17(23)16(29-22)18(24)21(6)14(10)9-13-15(28-21)11(2)12(3)27-19(13)25/h10,14,16,18,24,26H,7-9H2,1-6H3/t10-,14+,16+,18+,21-,22+/m0/s1.
What are the key properties of (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione?
(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione has a molecular weight of 406.48 g/mol, XLogP of 2.04, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione is sourced from PubChem (CID 146682291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).