(1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C15H22O4 — CID 162903908

IUPAC(1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C15H22O4/c1-8-5-4-6-15(3)13(19-15)12-11(10(16)7-8)9(2)14(17)18-12/h5,9-13,16H,4,6-7H2,1-3H3/b8-5+/t9-,10-,11+,12-,13-,15+/m0/s1
InChIKeyAAROMMBBIIRPFB-GLOMIPSOSA-N
MW266.34 g/mol
LogP1.81
Rot. Bonds

About (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 162903908) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID162903908
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1
InChIInChI=1S/C15H22O4/c1-8-5-4-6-15(3)13(19-15)12-11(10(16)7-8)9(2)14(17)18-12/h5,9-13,16H,4,6-7H2,1-3H3/b8-5+/t9-,10-,11+,12-,13-,15+/m0/s1
InChIKeyAAROMMBBIIRPFB-GLOMIPSOSA-N
XLogP1.81
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4R,7E,10S,11R)-8-(hydroxymethyl)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 156017709
2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno(4,5)cyclodeca(1,2-b)furan-10-yl ester
CID 14021258
Oxireno(4,5)cyclodeca(1,2-b)furan-8(1aH)-one, 6-(acetyloxy)decahydro-10-hydroxy-1a,5-dimethyl-9-methylene-, (1aR,5R,6R,6aS,9aR,10R,10aR)-
CID 14021261
[(3aR,4R,5Z,10R,11R,11aS)-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate
CID 44409577
(1S,2S,4R,7E,11S)-8-(hydroxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 10754094
9alpha-Hydroxyparthenolide
CID 14466187
Melampomagnolide B
CID 52918137
3beta-Hydroxyparthenolide
CID 138911145
Blumealactone A
CID 14021255
Arlatin
CID 131751858
Hydroxypelenolide
CID 131752028
[(3aR,4R,5E,10R,11R,11aS)-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate
CID 44398301

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 162903908) is (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1.
What is the InChIKey of (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is AAROMMBBIIRPFB-GLOMIPSOSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-5-4-6-15(3)13(19-15)12-11(10(16)7-8)9(2)14(17)18-12/h5,9-13,16H,4,6-7H2,1-3H3/b8-5+/t9-,10-,11+,12-,13-,15+/m0/s1.
What are the key properties of (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 266.34 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,10S,11R,12S)-10-hydroxy-4,8,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 162903908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).