(3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one

C19H28O3 — CID 71725956

IUPAC(3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one
SMILESC/C(=C\[C@H](C)[C@@H](C)O)[C@@H]1OC(=O)/C=C/CC/C=C/C=C\[C@@H]1C
InChIInChI=1S/C19H28O3/c1-14-11-9-7-5-6-8-10-12-18(21)22-19(14)16(3)13-15(2)17(4)20/h5,7,9-15,17,19-20H,6,8H2,1-4H3/b7-5+,11-9-,12-10+,16-13+/t14-,15-,17+,19+/m0/s1
InChIKeyBYKXFKRUPUUDIG-VMXDUNGCSA-N
MW304.43 g/mol
LogP3.96
Rot. Bonds3

About (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one

(3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one (PubChem CID 71725956) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one.

Molecular Properties

Compound Name(3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one
PubChem CID71725956
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one
SMILESC/C(=C\[C@H](C)[C@@H](C)O)[C@@H]1OC(=O)/C=C/CC/C=C/C=C\[C@@H]1C
InChIInChI=1S/C19H28O3/c1-14-11-9-7-5-6-8-10-12-18(21)22-19(14)16(3)13-15(2)17(4)20/h5,7,9-15,17,19-20H,6,8H2,1-4H3/b7-5+,11-9-,12-10+,16-13+/t14-,15-,17+,19+/m0/s1
InChIKeyBYKXFKRUPUUDIG-VMXDUNGCSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one with MolForge

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Related Compounds

4-[(E,2R,4R,5S)-2,4-dihydroxy-5-methyl-7-[(2R,3S,4Z,6E,10E)-3-methyl-12-oxo-1-oxacyclododeca-4,6,10-trien-2-yl]oct-6-enyl]piperidine-2,6-dione
CID 71713395
4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6E,10E)-3-methyl-12-oxo-1-oxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione
CID 134828037
4-[(E,2R,5S)-7-[(3S,4S,5S,6E,10E)-4,5-dihydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-2-hydroxy-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
CID 177390751
4-[(2E,5S,6E)-7-[(2S,3S,4S,5S,6E,10E)-4,5-dihydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
CID 162904989
4-[(E,5S)-7-[(2R,3S,4S,5S,6E,10E)-4,5-dihydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
CID 134827945
4-[(E,2R,5S)-2-hydroxy-7-[(3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
CID 177488340
4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
CID 163988829
4-[(E,5S)-7-[(2S,3R,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
CID 162992701
2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
CID 130145201
[2-[7-[3-(3-acetyloxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododeca-4,10-dien-6-yl] acetate
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N-[(2E,4E)-5-[(4E,6E,11E,13E,17E,19E,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide
CID 14235646
(3E,8R,11E,13E,16R)-8-hydroxy-16-methyl-1-oxacyclohexadeca-3,11,13-trien-2-one
CID 38357897

Frequently Asked Questions

What is the IUPAC name of (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one?
The IUPAC name of (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one (CID 71725956) is (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one.
What is the SMILES notation for (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one?
The canonical SMILES for (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one is C/C(=C\[C@H](C)[C@@H](C)O)[C@@H]1OC(=O)/C=C/CC/C=C/C=C\[C@@H]1C.
What is the InChIKey of (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one?
The InChIKey is BYKXFKRUPUUDIG-VMXDUNGCSA-N. The full InChI is InChI=1S/C19H28O3/c1-14-11-9-7-5-6-8-10-12-18(21)22-19(14)16(3)13-15(2)17(4)20/h5,7,9-15,17,19-20H,6,8H2,1-4H3/b7-5+,11-9-,12-10+,16-13+/t14-,15-,17+,19+/m0/s1.
What are the key properties of (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one?
(3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one has a molecular weight of 304.43 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,9Z,11S,12R)-12-[(E,4S,5R)-5-hydroxy-4-methylhex-2-en-2-yl]-11-methyl-1-oxacyclododeca-3,7,9-trien-2-one is sourced from PubChem (CID 71725956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).