(4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one

C19H28O2 — CID 159626586

IUPAC(4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one
SMILESO=C1C[C@H](CO)CCCCCCCCCc2ccccc21
InChIInChI=1S/C19H28O2/c20-15-16-10-6-4-2-1-3-5-7-11-17-12-8-9-13-18(17)19(21)14-16/h8-9,12-13,16,20H,1-7,10-11,14-15H2/t16-/m1/s1
InChIKeyBKLDHXLFHYCICJ-MRXNPFEDSA-N
MW288.43 g/mol
LogP4.54
Rot. Bonds1

About (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one

(4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one (PubChem CID 159626586) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one.

Molecular Properties

Compound Name(4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one
PubChem CID159626586
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one
SMILESO=C1C[C@H](CO)CCCCCCCCCc2ccccc21
InChIInChI=1S/C19H28O2/c20-15-16-10-6-4-2-1-3-5-7-11-17-12-8-9-13-18(17)19(21)14-16/h8-9,12-13,16,20H,1-7,10-11,14-15H2/t16-/m1/s1
InChIKeyBKLDHXLFHYCICJ-MRXNPFEDSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one?
The IUPAC name of (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one (CID 159626586) is (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one.
What is the SMILES notation for (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one?
The canonical SMILES for (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one is O=C1C[C@H](CO)CCCCCCCCCc2ccccc21.
What is the InChIKey of (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one?
The InChIKey is BKLDHXLFHYCICJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28O2/c20-15-16-10-6-4-2-1-3-5-7-11-17-12-8-9-13-18(17)19(21)14-16/h8-9,12-13,16,20H,1-7,10-11,14-15H2/t16-/m1/s1.
What are the key properties of (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one?
(4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one has a molecular weight of 288.43 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(hydroxymethyl)bicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one is sourced from PubChem (CID 159626586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).