(3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol

C18H20O6 — CID 139586308

IUPAC(3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol
SMILESC[C@@H]1Oc2cccc(O)c2[C@H](O)[C@@H](C)Oc2cccc(O)c2[C@@H]1O
InChIInChI=1S/C18H20O6/c1-9-17(21)15-11(19)5-4-8-14(15)24-10(2)18(22)16-12(20)6-3-7-13(16)23-9/h3-10,17-22H,1-2H3/t9-,10+,17-,18-/m1/s1
InChIKeyHTVPTLVEDCCJOB-AYBUMKCRSA-N
MW332.35 g/mol
LogP2.41
Rot. Bonds

About (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol

(3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol (PubChem CID 139586308) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol.

Molecular Properties

Compound Name(3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol
PubChem CID139586308
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol
SMILESC[C@@H]1Oc2cccc(O)c2[C@H](O)[C@@H](C)Oc2cccc(O)c2[C@@H]1O
InChIInChI=1S/C18H20O6/c1-9-17(21)15-11(19)5-4-8-14(15)24-10(2)18(22)16-12(20)6-3-7-13(16)23-9/h3-10,17-22H,1-2H3/t9-,10+,17-,18-/m1/s1
InChIKeyHTVPTLVEDCCJOB-AYBUMKCRSA-N
XLogP2.41
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol?
The IUPAC name of (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol (CID 139586308) is (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol.
What is the SMILES notation for (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol?
The canonical SMILES for (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol is C[C@@H]1Oc2cccc(O)c2[C@H](O)[C@@H](C)Oc2cccc(O)c2[C@@H]1O.
What is the InChIKey of (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol?
The InChIKey is HTVPTLVEDCCJOB-AYBUMKCRSA-N. The full InChI is InChI=1S/C18H20O6/c1-9-17(21)15-11(19)5-4-8-14(15)24-10(2)18(22)16-12(20)6-3-7-13(16)23-9/h3-10,17-22H,1-2H3/t9-,10+,17-,18-/m1/s1.
What are the key properties of (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol?
(3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol has a molecular weight of 332.35 g/mol, XLogP of 2.41, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,12S,13S)-3,12-dimethyl-2,11-dioxatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene-4,6,13,15-tetrol is sourced from PubChem (CID 139586308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).