(1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene

C15H16O3 — CID 134927955

IUPAC(1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene
SMILESCC1=C[C@@H]2O[C@]3(C)CC[C@]2(OO3)c2ccccc21
InChIInChI=1S/C15H16O3/c1-10-9-13-15(12-6-4-3-5-11(10)12)8-7-14(2,16-13)17-18-15/h3-6,9,13H,7-8H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyOFVMPCPRJHGRJZ-KKUMJFAQSA-N
MW244.29 g/mol
LogP3.16
Rot. Bonds

About (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene

(1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene (PubChem CID 134927955) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene.

Molecular Properties

Compound Name(1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene
PubChem CID134927955
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene
SMILESCC1=C[C@@H]2O[C@]3(C)CC[C@]2(OO3)c2ccccc21
InChIInChI=1S/C15H16O3/c1-10-9-13-15(12-6-4-3-5-11(10)12)8-7-14(2,16-13)17-18-15/h3-6,9,13H,7-8H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyOFVMPCPRJHGRJZ-KKUMJFAQSA-N
XLogP3.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene?
The IUPAC name of (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene (CID 134927955) is (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene.
What is the SMILES notation for (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene?
The canonical SMILES for (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene is CC1=C[C@@H]2O[C@]3(C)CC[C@]2(OO3)c2ccccc21.
What is the InChIKey of (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene?
The InChIKey is OFVMPCPRJHGRJZ-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H16O3/c1-10-9-13-15(12-6-4-3-5-11(10)12)8-7-14(2,16-13)17-18-15/h3-6,9,13H,7-8H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene?
(1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene has a molecular weight of 244.29 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene is sourced from PubChem (CID 134927955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).