(2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene

C17H24O2 — CID 53310167

IUPAC(2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene
SMILESCCCCO[C@@H]1C[C@@H]2CCC3=CC=C(OC)CC1=C32
InChIInChI=1S/C17H24O2/c1-3-4-9-19-16-10-13-6-5-12-7-8-14(18-2)11-15(16)17(12)13/h7-8,13,16H,3-6,9-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyFPSKSJXRDYWKIB-XJKSGUPXSA-N
MW260.38 g/mol
LogP4.14
Rot. Bonds5

About (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene

(2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene (PubChem CID 53310167) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene.

Molecular Properties

Compound Name(2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene
PubChem CID53310167
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene
SMILESCCCCO[C@@H]1C[C@@H]2CCC3=CC=C(OC)CC1=C32
InChIInChI=1S/C17H24O2/c1-3-4-9-19-16-10-13-6-5-12-7-8-14(18-2)11-15(16)17(12)13/h7-8,13,16H,3-6,9-11H2,1-2H3/t13-,16+/m0/s1
InChIKeyFPSKSJXRDYWKIB-XJKSGUPXSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene
CID 89391744
6-[2,6-dimethyl-1-(2-methylbutan-2-yloxy)octan-4-yl]-3,5-dihydro-2H-cyclohepta[b]furan;methane
CID 142121590
6-butyl-3,4,5,6-tetrahydro-2H-cyclohepta[b]furan;ethane
CID 142173383
4-(2-Buta-1,3-dien-2-yloxypropoxy)-1-methoxy-3-methyl-1,2,4a,5-tetrahydronaphthalene
CID 163541209
3-Butyl-6-(2,5-dimethylcyclopenta-1,3,4-trien-1-yl)-2-methyl-2,3,4,5-tetrahydro-1-benzofuran
CID 167073853
(1R,4S)-5,10-dimethyl-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-8,10,12(15)-triene
CID 173094034
(2E)-2-ethylidene-3-prop-2-enylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan
CID 174150770
2-methyl-5-[5-[(3R)-3-methyl-2,3-dihydrofuran-4-yl]hexan-2-yl]-2,5-dihydrofuran
CID 174171775
1-methyl-2-[(Z)-prop-1-enyl]-3a,6,7,8,9,9b-hexahydrobenzo[e][1]benzofuran
CID 174272743
(2R,4S)-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-trien-2-ol
CID 53310025
(2S,4S)-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-trien-2-ol
CID 53310026
(2R,4S)-10-methoxy-2-(3-methylbutoxy)tricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene
CID 53310168

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene?
The IUPAC name of (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene (CID 53310167) is (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene.
What is the SMILES notation for (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene?
The canonical SMILES for (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene is CCCCO[C@@H]1C[C@@H]2CCC3=CC=C(OC)CC1=C32.
What is the InChIKey of (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene?
The InChIKey is FPSKSJXRDYWKIB-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-4-9-19-16-10-13-6-5-12-7-8-14(18-2)11-15(16)17(12)13/h7-8,13,16H,3-6,9-11H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene?
(2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene has a molecular weight of 260.38 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-butoxy-10-methoxytricyclo[5.4.1.04,12]dodeca-1(12),7,9-triene is sourced from PubChem (CID 53310167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).