(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene

C12H16O3 — CID 10584482

IUPAC(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene
SMILESC[C@@H]1O[C@H]2OCC3=CC[C@@H]4CO[C@@H]1[C@H]4[C@H]32
InChIInChI=1S/C12H16O3/c1-6-11-9-7(4-13-11)2-3-8-5-14-12(15-6)10(8)9/h3,6-7,9-12H,2,4-5H2,1H3/t6-,7+,9+,10-,11-,12+/m0/s1
InChIKeyOTTUYVQKVHGGAW-PNIFSDJXSA-N
MW208.26 g/mol
LogP1.34
Rot. Bonds

About (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene

(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene (PubChem CID 10584482) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene.

Molecular Properties

Compound Name(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene
PubChem CID10584482
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene
SMILESC[C@@H]1O[C@H]2OCC3=CC[C@@H]4CO[C@@H]1[C@H]4[C@H]32
InChIInChI=1S/C12H16O3/c1-6-11-9-7(4-13-11)2-3-8-5-14-12(15-6)10(8)9/h3,6-7,9-12H,2,4-5H2,1H3/t6-,7+,9+,10-,11-,12+/m0/s1
InChIKeyOTTUYVQKVHGGAW-PNIFSDJXSA-N
XLogP1.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,6-Trimethyl-7,11-dioxatricyclo[6.2.1.01,6]undec-4-ene
CID 91748033
[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
CID 10545090
(1R,7R,10R,12S,13S,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-4-ene
CID 10679881
tert-butyl-dimethyl-[[(1S,7R,10S,12R,13R,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-4-en-12-yl]methoxy]silane
CID 10497252
tributyl-[[(1R,4R,6S,7R,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-10(13)-en-1-yl]methyl]stannane
CID 10505459
tributyl-[[(4R,6S,7R,10S,11S,12R)-6-methyl-3,5,8-trioxatetracyclo[8.2.1.04,12.07,11]tridec-1(13)-en-10-yl]methyl]stannane
CID 10601349
[(1S,4R,10S,12R,13S,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-en-12-yl]methyl 2,2-dimethylpropanoate
CID 10662589
tributyl-[(Z)-[(1S,2R,6R,8S,9R)-8-methyl-3-methylidene-5,7,10-trioxatricyclo[7.3.0.02,6]dodecan-12-ylidene]methyl]stannane
CID 10696625
tert-butyl-dimethyl-[[(1S,4R,10S,12R,13S,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-en-12-yl]methoxy]silane
CID 10712080
tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane
CID 10720099
tert-butyl-dimethyl-[[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methoxy]silane
CID 10735626
(1R,3S,5S,8R,9S,10S,11S,13R)-6-methyl-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene
CID 10750780

Frequently Asked Questions

What is the IUPAC name of (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene?
The IUPAC name of (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene (CID 10584482) is (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene.
What is the SMILES notation for (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene?
The canonical SMILES for (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene is C[C@@H]1O[C@H]2OCC3=CC[C@@H]4CO[C@@H]1[C@H]4[C@H]32.
What is the InChIKey of (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene?
The InChIKey is OTTUYVQKVHGGAW-PNIFSDJXSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-11-9-7(4-13-11)2-3-8-5-14-12(15-6)10(8)9/h3,6-7,9-12H,2,4-5H2,1H3/t6-,7+,9+,10-,11-,12+/m0/s1.
What are the key properties of (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene?
(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene has a molecular weight of 208.26 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene is sourced from PubChem (CID 10584482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).