(13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C29H41NO5 — CID 142903162

IUPAC(13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCCC1CC(C)CCC/C(C)=C\CC(c2ccc3oc(CO)nc3c2)OC(=O)CCC(C)(C)C1=O
InChIInChI=1S/C29H41NO5/c1-6-21-16-20(3)9-7-8-19(2)10-12-24(35-27(32)14-15-29(4,5)28(21)33)22-11-13-25-23(17-22)30-26(18-31)34-25/h10-11,13,17,20-21,24,31H,6-9,12,14-16,18H2,1-5H3/b19-10-
InChIKeyJGWYTSRWXJAXJO-GRSHGNNSSA-N
MW483.65 g/mol
LogP6.85
Rot. Bonds3

About (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 142903162) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID142903162
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name(13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCCC1CC(C)CCC/C(C)=C\CC(c2ccc3oc(CO)nc3c2)OC(=O)CCC(C)(C)C1=O
InChIInChI=1S/C29H41NO5/c1-6-21-16-20(3)9-7-8-19(2)10-12-24(35-27(32)14-15-29(4,5)28(21)33)22-11-13-25-23(17-22)30-26(18-31)34-25/h10-11,13,17,20-21,24,31H,6-9,12,14-16,18H2,1-5H3/b19-10-
InChIKeyJGWYTSRWXJAXJO-GRSHGNNSSA-N
XLogP6.85
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 142001516
(7R,9S,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzoxazol-6-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 142001555
(4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 135756069
(4S,7R,8S,9S,13E,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 173080854
(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 67546379
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 11691994
(4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 173113727
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 11156611
1,2-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,12,16-tetramethyl-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87957020
(5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione
CID 10302374
3-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 154073949
cis-(7R,9S)-14-ethyl-8-hydroxy-5,5,7,9,13,13-hexamethyl-16-(2-methylquinolin-6-yl)-oxacyclohexadecane-2,6-dione
CID 142001497

Frequently Asked Questions

What is the IUPAC name of (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 142903162) is (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is CCC1CC(C)CCC/C(C)=C\CC(c2ccc3oc(CO)nc3c2)OC(=O)CCC(C)(C)C1=O.
What is the InChIKey of (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is JGWYTSRWXJAXJO-GRSHGNNSSA-N. The full InChI is InChI=1S/C29H41NO5/c1-6-21-16-20(3)9-7-8-19(2)10-12-24(35-27(32)14-15-29(4,5)28(21)33)22-11-13-25-23(17-22)30-26(18-31)34-25/h10-11,13,17,20-21,24,31H,6-9,12,14-16,18H2,1-5H3/b19-10-.
What are the key properties of (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 483.65 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-7-ethyl-16-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 142903162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).