(4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione

C18H26O4 — CID 12062505

IUPAC(4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
SMILESCCCCCCC1=C2C(=O)C[C@H]3C[C@H](OC)[C@@H](OC1=O)[C@@]23C
InChIInChI=1S/C18H26O4/c1-4-5-6-7-8-12-15-13(19)9-11-10-14(21-3)16(18(11,15)2)22-17(12)20/h11,14,16H,4-10H2,1-3H3/t11-,14-,16+,18+/m0/s1
InChIKeyGQUSTASLPUGRFN-HZKQVJRISA-N
MW306.40 g/mol
LogP3.19
Rot. Bonds6

About (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione

(4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione (PubChem CID 12062505) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione.

Molecular Properties

Compound Name(4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
PubChem CID12062505
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
SMILESCCCCCCC1=C2C(=O)C[C@H]3C[C@H](OC)[C@@H](OC1=O)[C@@]23C
InChIInChI=1S/C18H26O4/c1-4-5-6-7-8-12-15-13(19)9-11-10-14(21-3)16(18(11,15)2)22-17(12)20/h11,14,16H,4-10H2,1-3H3/t11-,14-,16+,18+/m0/s1
InChIKeyGQUSTASLPUGRFN-HZKQVJRISA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione with MolForge

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Launch Full Analysis

Related Compounds

Norbotrydialone acetate
CID 637046
(4S,7S,11S)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 135068725
(4S,7S,11S)-11-methyl-10-trimethylsilyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 135069867
[(1S,2S,3aS)-1-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
CID 10803722
[(2S,3S,3aR)-3-acetyloxy-6-butyl-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-2-yl] acetate
CID 10780126
(4R,7R,11R)-10-butyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 12062502
(4R,7R,11R)-11-methyl-10-trimethylsilyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 12062503
[(4R,6S,7S,11R)-10-hexyl-11-methyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate
CID 12062504
(4R,7R,11R)-10-butyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 12062509
[(4R,6S,7S,11R)-10-hexyl-2,9-dioxo-8-oxatricyclo[5.3.1.04,11]undec-1(10)-en-6-yl] acetate
CID 12062510
(4R,7R,11R)-10-hexyl-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 16103728
(4R,7R,11R)-10-butyl-11-ethyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione
CID 16103735

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The IUPAC name of (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione (CID 12062505) is (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione.
What is the SMILES notation for (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The canonical SMILES for (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione is CCCCCCC1=C2C(=O)C[C@H]3C[C@H](OC)[C@@H](OC1=O)[C@@]23C.
What is the InChIKey of (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
The InChIKey is GQUSTASLPUGRFN-HZKQVJRISA-N. The full InChI is InChI=1S/C18H26O4/c1-4-5-6-7-8-12-15-13(19)9-11-10-14(21-3)16(18(11,15)2)22-17(12)20/h11,14,16H,4-10H2,1-3H3/t11-,14-,16+,18+/m0/s1.
What are the key properties of (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione?
(4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione has a molecular weight of 306.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S,11R)-10-hexyl-6-methoxy-11-methyl-8-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-2,9-dione is sourced from PubChem (CID 12062505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).