(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C20H34O5 — CID 15970134

IUPAC(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/CCOC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@@H](C)CCC1
InChIInChI=1S/C20H34O5/c1-13-8-6-10-14(2)18(23)15(3)19(24)20(4,5)16(21)12-17(22)25-11-7-9-13/h9,14-16,18,21,23H,6-8,10-12H2,1-5H3/b13-9-/t14-,15+,16-,18+/m0/s1
InChIKeySJYCUXYGZXPEOF-PZGWLIRTSA-N
MW354.49 g/mol
LogP3.03
Rot. Bonds

About (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 15970134) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID15970134
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/CCOC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@@H](C)CCC1
InChIInChI=1S/C20H34O5/c1-13-8-6-10-14(2)18(23)15(3)19(24)20(4,5)16(21)12-17(22)25-11-7-9-13/h9,14-16,18,21,23H,6-8,10-12H2,1-5H3/b13-9-/t14-,15+,16-,18+/m0/s1
InChIKeySJYCUXYGZXPEOF-PZGWLIRTSA-N
XLogP3.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 91299345
4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 73207838
(13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59077231
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59104617
(4R,7S,8R,9S,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 169410170
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(Z)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10118224
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 90752548
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698
(4S,7R,8S,9R,13Z)-16-deuterio-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 58582981
CID 59990607
CID 59990607
(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10118176
(4S,7R,8S,9S,16S)-16-[1-chloro-2-[2-(hydroxymethyl)-1,3-oxazol-4-yl]ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90732215

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 15970134) is (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/CCOC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H](O)[C@@H](C)CCC1.
What is the InChIKey of (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is SJYCUXYGZXPEOF-PZGWLIRTSA-N. The full InChI is InChI=1S/C20H34O5/c1-13-8-6-10-14(2)18(23)15(3)19(24)20(4,5)16(21)12-17(22)25-11-7-9-13/h9,14-16,18,21,23H,6-8,10-12H2,1-5H3/b13-9-/t14-,15+,16-,18+/m0/s1.
What are the key properties of (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 354.49 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 15970134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).