(1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol

C20H20O4 — CID 102180606

IUPAC(1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol
SMILESC[C@]1(O)C[C@@]23O[C@@](C)(O)C[C@]2(O1)c1ccccc1-c1ccccc13
InChIInChI=1S/C20H20O4/c1-17(21)11-19-15-9-5-3-7-13(15)14-8-4-6-10-16(14)20(19,23-17)12-18(2,22)24-19/h3-10,21-22H,11-12H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyYUBIVISODGNDCQ-ZRNYENFQSA-N
MW324.38 g/mol
LogP3.02
Rot. Bonds

About (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol

(1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol (PubChem CID 102180606) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol.

Molecular Properties

Compound Name(1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol
PubChem CID102180606
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol
SMILESC[C@]1(O)C[C@@]23O[C@@](C)(O)C[C@]2(O1)c1ccccc1-c1ccccc13
InChIInChI=1S/C20H20O4/c1-17(21)11-19-15-9-5-3-7-13(15)14-8-4-6-10-16(14)20(19,23-17)12-18(2,22)24-19/h3-10,21-22H,11-12H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyYUBIVISODGNDCQ-ZRNYENFQSA-N
XLogP3.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol?
The IUPAC name of (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol (CID 102180606) is (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol.
What is the SMILES notation for (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol?
The canonical SMILES for (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol is C[C@]1(O)C[C@@]23O[C@@](C)(O)C[C@]2(O1)c1ccccc1-c1ccccc13.
What is the InChIKey of (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol?
The InChIKey is YUBIVISODGNDCQ-ZRNYENFQSA-N. The full InChI is InChI=1S/C20H20O4/c1-17(21)11-19-15-9-5-3-7-13(15)14-8-4-6-10-16(14)20(19,23-17)12-18(2,22)24-19/h3-10,21-22H,11-12H2,1-2H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol?
(1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol has a molecular weight of 324.38 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,16R,19R)-16,19-dimethyl-15,18-dioxapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16,19-diol is sourced from PubChem (CID 102180606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).