(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane

C15H24O — CID 102243857

IUPAC(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane
SMILESC=C1CCCC(C)(C)[C@H]2C[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C15H24O/c1-10-6-5-7-14(2,3)12-9-15(4)13(16-15)8-11(10)12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1
InChIKeyDKYPBMUYXLWGGV-PWNZVWSESA-N
MW220.36 g/mol
LogP3.94
Rot. Bonds

About (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane

(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane (PubChem CID 102243857) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane.

Molecular Properties

Compound Name(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane
PubChem CID102243857
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane
SMILESC=C1CCCC(C)(C)[C@H]2C[C@@]3(C)O[C@H]3C[C@@H]12
InChIInChI=1S/C15H24O/c1-10-6-5-7-14(2,3)12-9-15(4)13(16-15)8-11(10)12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1
InChIKeyDKYPBMUYXLWGGV-PWNZVWSESA-N
XLogP3.94
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(1R,3R,5R,7R)-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane
CID 98083759
(3R,4S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-3-ol
CID 22297359
[(4S,5S)-5-[(2R,3aR,8aS)-2,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-1H-azulen-2-yl]-2-oxooxan-4-yl]methyl acetate
CID 162903174
(1S,3S,4S,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 99952725
(1R,3R,4R,6S)-3,4-dibromo-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 98553630
(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile
CID 134965391
(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one
CID 163112101
(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid
CID 102342706
(3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole
CID 101388554
5-(2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl)-2-methylpent-3-en-2-ol
CID 73319127
2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
CID 71402169
(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one
CID 25155605

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane?
The IUPAC name of (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane (CID 102243857) is (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane.
What is the SMILES notation for (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane?
The canonical SMILES for (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane is C=C1CCCC(C)(C)[C@H]2C[C@@]3(C)O[C@H]3C[C@@H]12.
What is the InChIKey of (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane?
The InChIKey is DKYPBMUYXLWGGV-PWNZVWSESA-N. The full InChI is InChI=1S/C15H24O/c1-10-6-5-7-14(2,3)12-9-15(4)13(16-15)8-11(10)12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1.
What are the key properties of (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane?
(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane has a molecular weight of 220.36 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane is sourced from PubChem (CID 102243857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).