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

C18H26O5 — CID 2999413

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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
InChIInChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
InChIKeyDWTTZBARDOXEAM-GXTWGEPZSA-N
MW322.40 g/mol
LogP3.29
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 2999413) has the molecular formula C18H26O5 and a molecular weight of 322.40 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 CID2999413
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
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
InChIInChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
InChIKeyDWTTZBARDOXEAM-GXTWGEPZSA-N
XLogP3.29
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

Mycophenolic Acid
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Zearalenone
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Octyl Gallate
CID 61253
Dodecyl Gallate
CID 14425
Atraric Acid
CID 78435
beta-Zearalanol
CID 65434
Alternariol
CID 5359485
delta9-Tetrahydrocannabinolic acid
CID 98523
Cannabidiolic acid
CID 160570
(-)-alpha-Zearalenol
CID 5284645
Beta-Zearalenol
CID 6437352
Alternariol monomethyl ether
CID 5360741

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 2999413) 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.
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 DWTTZBARDOXEAM-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/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 322.40 g/mol, XLogP of 3.29, 0 rotatable bonds, 3 hydrogen bond donors, and 5 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 2999413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).