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

C25H32O4 — CID 134918957

IUPAC(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
SMILESC[C@@H]1CCCCCCCCCc2cc(OCc3ccccc3)cc(O)c2C(=O)O1
InChIInChI=1S/C25H32O4/c1-19-12-8-5-3-2-4-6-11-15-21-16-22(17-23(26)24(21)25(27)29-19)28-18-20-13-9-7-10-14-20/h7,9-10,13-14,16-17,19,26H,2-6,8,11-12,15,18H2,1H3/t19-/m1/s1
InChIKeyBTQHHFLEEMWYQU-LJQANCHMSA-N
MW396.53 g/mol
LogP6.19
Rot. Bonds3

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

(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one (PubChem CID 134918957) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one.

Molecular Properties

Compound Name(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
PubChem CID134918957
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
SMILESC[C@@H]1CCCCCCCCCc2cc(OCc3ccccc3)cc(O)c2C(=O)O1
InChIInChI=1S/C25H32O4/c1-19-12-8-5-3-2-4-6-11-15-21-16-22(17-23(26)24(21)25(27)29-19)28-18-20-13-9-7-10-14-20/h7,9-10,13-14,16-17,19,26H,2-6,8,11-12,15,18H2,1H3/t19-/m1/s1
InChIKeyBTQHHFLEEMWYQU-LJQANCHMSA-N
XLogP6.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 46187395
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
(4S)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 14562696
(4S,12E)-18-hydroxy-16-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 102368707
16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7-carbaldehyde
CID 56842251
(4R)-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
CID 5275914
16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3800132
(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 54490707
5-hydroxy-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 134964342
(4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 163167538
(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 7092811
(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one
CID 71496976

Frequently Asked Questions

What is the IUPAC name of (4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The IUPAC name of (4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one (CID 134918957) is (4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one.
What is the SMILES notation for (4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The canonical SMILES for (4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one is C[C@@H]1CCCCCCCCCc2cc(OCc3ccccc3)cc(O)c2C(=O)O1.
What is the InChIKey of (4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
The InChIKey is BTQHHFLEEMWYQU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32O4/c1-19-12-8-5-3-2-4-6-11-15-21-16-22(17-23(26)24(21)25(27)29-19)28-18-20-13-9-7-10-14-20/h7,9-10,13-14,16-17,19,26H,2-6,8,11-12,15,18H2,1H3/t19-/m1/s1.
What are the key properties of (4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one?
(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one has a molecular weight of 396.53 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one is sourced from PubChem (CID 134918957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).