(3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

C20H30O4 — CID 177451031

IUPAC(3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
SMILESCC1C[C@@H](C)C(=O)/C=C/C=C/[C@H](C)[C@@H](C)OC(=O)/C=C/[C@H](C)[C@H]1O
InChIInChI=1S/C20H30O4/c1-13-8-6-7-9-18(21)15(3)12-16(4)20(23)14(2)10-11-19(22)24-17(13)5/h6-11,13-17,20,23H,12H2,1-5H3/b8-6+,9-7+,11-10+/t13-,14-,15+,16?,17+,20+/m0/s1
InChIKeyWDMWTIKQIXSBFK-FXICYBSDSA-N
MW334.46 g/mol
LogP3.46
Rot. Bonds

About (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

(3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (PubChem CID 177451031) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.

Molecular Properties

Compound Name(3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
PubChem CID177451031
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
SMILESCC1C[C@@H](C)C(=O)/C=C/C=C/[C@H](C)[C@@H](C)OC(=O)/C=C/[C@H](C)[C@H]1O
InChIInChI=1S/C20H30O4/c1-13-8-6-7-9-18(21)15(3)12-16(4)20(23)14(2)10-11-19(22)24-17(13)5/h6-11,13-17,20,23H,12H2,1-5H3/b8-6+,9-7+,11-10+/t13-,14-,15+,16?,17+,20+/m0/s1
InChIKeyWDMWTIKQIXSBFK-FXICYBSDSA-N
XLogP3.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione with MolForge

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Related Compounds

(5S,6S,7S,9R,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 90787160
(2R,3S)-2,3-dimethyl-2,3-dihydropyran-6-one
CID 14056133
(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6441955
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 10080412
(3E,5S,7S,9R,11E,13Z,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 177431261
(3E,5E,7E,9E,11E,13S,14R,16R,18R,20S,22S,24R,26R,27E,29S,30S)-14,16,18,20,22,24,26-heptahydroxy-13,29-dimethyl-30-propan-2-yl-1-oxacyclotriaconta-3,5,7,9,11,27-hexaen-2-one
CID 11124887
(3Z,5E,7S,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(Z,2S)-hex-3-en-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 53262775
(3Z,5E,7R,8S,11Z,13R,14S,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 177450699
15-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 162923442
(3Z,5S,6S,7S,9R,11E,13E,15R,16S)-6-[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 163069098
(3E,5R,6R,7S,9S,11E,13E,15S,16S)-15-[[(2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[[(4R,5S,6S,7R,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy]-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 162954583
(2R,5R,6Z,8Z)-5-hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one
CID 140681812

Frequently Asked Questions

What is the IUPAC name of (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The IUPAC name of (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (CID 177451031) is (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione.
What is the SMILES notation for (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The canonical SMILES for (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is CC1C[C@@H](C)C(=O)/C=C/C=C/[C@H](C)[C@@H](C)OC(=O)/C=C/[C@H](C)[C@H]1O.
What is the InChIKey of (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
The InChIKey is WDMWTIKQIXSBFK-FXICYBSDSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-8-6-7-9-18(21)15(3)12-16(4)20(23)14(2)10-11-19(22)24-17(13)5/h6-11,13-17,20,23H,12H2,1-5H3/b8-6+,9-7+,11-10+/t13-,14-,15+,16?,17+,20+/m0/s1.
What are the key properties of (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione?
(3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione has a molecular weight of 334.46 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione is sourced from PubChem (CID 177451031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).