(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione

C21H28O7 — CID 139583610

IUPAC(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione
SMILESCc1cc2c(c(=O)o1)C[C@@H]1[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@@H]3[C@H](O)C[C@@]1(C)O2
InChIInChI=1S/C21H28O7/c1-10-6-13-11(18(25)26-10)7-14-20(4,27-13)9-12(22)17-19(2,3)28-16(24)8-15(23)21(14,17)5/h6,12,14-15,17,22-23H,7-9H2,1-5H3/t12-,14+,15+,17+,20-,21+/m1/s1
InChIKeyVSZQTZRSJAGTKI-WRFKWHTOSA-N
MW392.45 g/mol
LogP1.73
Rot. Bonds

About (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione

(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione (PubChem CID 139583610) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione.

Molecular Properties

Compound Name(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione
PubChem CID139583610
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione
SMILESCc1cc2c(c(=O)o1)C[C@@H]1[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@@H]3[C@H](O)C[C@@]1(C)O2
InChIInChI=1S/C21H28O7/c1-10-6-13-11(18(25)26-10)7-14-20(4,27-13)9-12(22)17-19(2,3)28-16(24)8-15(23)21(14,17)5/h6,12,14-15,17,22-23H,7-9H2,1-5H3/t12-,14+,15+,17+,20-,21+/m1/s1
InChIKeyVSZQTZRSJAGTKI-WRFKWHTOSA-N
XLogP1.73
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione?
The IUPAC name of (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione (CID 139583610) is (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione.
What is the SMILES notation for (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione?
The canonical SMILES for (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione is Cc1cc2c(c(=O)o1)C[C@@H]1[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@@H]3[C@H](O)C[C@@]1(C)O2.
What is the InChIKey of (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione?
The InChIKey is VSZQTZRSJAGTKI-WRFKWHTOSA-N. The full InChI is InChI=1S/C21H28O7/c1-10-6-13-11(18(25)26-10)7-14-20(4,27-13)9-12(22)17-19(2,3)28-16(24)8-15(23)21(14,17)5/h6,12,14-15,17,22-23H,7-9H2,1-5H3/t12-,14+,15+,17+,20-,21+/m1/s1.
What are the key properties of (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione?
(1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione has a molecular weight of 392.45 g/mol, XLogP of 1.73, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,8S,9R,11R)-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione is sourced from PubChem (CID 139583610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).