(1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane

C16H26O — CID 98134213

IUPAC(1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane
SMILESC=C1[C@H]2CO[C@@H](CC(C)C)[C@H]1[C@@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C16H26O/c1-9(2)6-13-14-10(3)11(8-17-13)7-12-15(14)16(12,4)5/h9,11-15H,3,6-8H2,1-2,4-5H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyRDIORAKXEXLFKD-MRLBHPIUSA-N
MW234.38 g/mol
LogP3.90
Rot. Bonds2

About (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane

(1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane (PubChem CID 98134213) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane.

Molecular Properties

Compound Name(1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane
PubChem CID98134213
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane
SMILESC=C1[C@H]2CO[C@@H](CC(C)C)[C@H]1[C@@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C16H26O/c1-9(2)6-13-14-10(3)11(8-17-13)7-12-15(14)16(12,4)5/h9,11-15H,3,6-8H2,1-2,4-5H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyRDIORAKXEXLFKD-MRLBHPIUSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol
CID 70507894
(3S,4S,5R)-4-methyl-2-methylidene-5-(2-methylpropyl)oxolan-3-ol
CID 11309782
(2R,3R,6S)-6-methyl-2-(2-methylpropyl)-3-prop-1-en-2-yloxane
CID 25421543
(2S,5S,6S)-2-ethenyl-2-methyl-6-(2-methylpropyl)-5-prop-1-en-2-yloxane
CID 53310182
4-methyl-5-(2-methylpropyl)-4,5-dihydro-1,2-oxazole
CID 144833522
(4S)-4-(2-methylpropyl)oxolan-2-ol
CID 142907963
4-methyl-2-(2-methylpropyl)oxan-4-ol
CID 3017432
(2R,3S,4R,5S)-4-amino-4-ethenyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-ol
CID 176612858
[(1S,2R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octan-2-yl] acetate
CID 23268321
N-[(1S,5R,6S,8R,10R)-9,9-dimethyl-5-(2-methylpropyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 125004231
2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine
CID 18720150
1,1,2-trimethyl-4-(2-methylpropyl)cyclobutane
CID 59045615

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane?
The IUPAC name of (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane (CID 98134213) is (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane.
What is the SMILES notation for (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane?
The canonical SMILES for (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane is C=C1[C@H]2CO[C@@H](CC(C)C)[C@H]1[C@@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane?
The InChIKey is RDIORAKXEXLFKD-MRLBHPIUSA-N. The full InChI is InChI=1S/C16H26O/c1-9(2)6-13-14-10(3)11(8-17-13)7-12-15(14)16(12,4)5/h9,11-15H,3,6-8H2,1-2,4-5H3/t11-,12-,13+,14+,15+/m1/s1.
What are the key properties of (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane?
(1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane has a molecular weight of 234.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,9S)-3,3-dimethyl-10-methylidene-9-(2-methylpropyl)-8-oxatricyclo[4.3.1.02,4]decane is sourced from PubChem (CID 98134213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).