(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

C36H52O10 — CID 67884861

IUPAC(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
SMILESC[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1.C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/2C18H26O5/c2*1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h2*10-12,14,19-21H,2-9H2,1H3/t2*12-,14+/m00/s1
InChIKeyZLXVWMKUJWFOGS-QUYRBMQUSA-N
MW644.80 g/mol
LogP6.58
Rot. Bonds

About (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one

(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one (PubChem CID 67884861) has the molecular formula C36H52O10 and a molecular weight of 644.80 g/mol. Its IUPAC name is (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one.

Molecular Properties

Compound Name(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
PubChem CID67884861
Molecular FormulaC36H52O10
Molecular Weight644.80 g/mol
Exact Mass644.36
IUPAC Name(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
SMILESC[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1.C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/2C18H26O5/c2*1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h2*10-12,14,19-21H,2-9H2,1H3/t2*12-,14+/m00/s1
InChIKeyZLXVWMKUJWFOGS-QUYRBMQUSA-N
XLogP6.58
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 56.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The IUPAC name of (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one (CID 67884861) is (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one.
What is the SMILES notation for (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The canonical SMILES for (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one is C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1.C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The InChIKey is ZLXVWMKUJWFOGS-QUYRBMQUSA-N. The full InChI is InChI=1S/2C18H26O5/c2*1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h2*10-12,14,19-21H,2-9H2,1H3/t2*12-,14+/m00/s1.
What are the key properties of (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one has a molecular weight of 644.80 g/mol, XLogP of 6.58, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one is sourced from PubChem (CID 67884861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).