[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate

C25H28O4 — CID 42502773

IUPAC[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
SMILESC[C@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@@]1(COC(=O)c1ccccc1)[C@@H](C)[C@@H]32
InChIInChI=1S/C25H28O4/c1-16-13-24(3)21-17(2)25(16,15-28-23(26)18-9-5-4-6-10-18)14-27-22(21)19-11-7-8-12-20(19)29-24/h4-12,16-17,21-22H,13-15H2,1-3H3/t16-,17-,21-,22-,24-,25-/m0/s1
InChIKeyWIFNCGJZNHYSGP-QTLDXMDBSA-N
MW392.50 g/mol
LogP5.04
Rot. Bonds3

About [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate

[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate (PubChem CID 42502773) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
PubChem CID42502773
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
SMILESC[C@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@@]1(COC(=O)c1ccccc1)[C@@H](C)[C@@H]32
InChIInChI=1S/C25H28O4/c1-16-13-24(3)21-17(2)25(16,15-28-23(26)18-9-5-4-6-10-18)14-27-22(21)19-11-7-8-12-20(19)29-24/h4-12,16-17,21-22H,13-15H2,1-3H3/t16-,17-,21-,22-,24-,25-/m0/s1
InChIKeyWIFNCGJZNHYSGP-QTLDXMDBSA-N
XLogP5.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate with MolForge

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Related Compounds

[(1S,9R,11R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 18390578
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 98122977
[(1S,9R,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl acetate
CID 40543423
[(1S,9R,11S,12R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl acetate
CID 40543419
[(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
CID 11874098
[(1S,9S,11S,12R,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
CID 18390652
[(1S,9R,11S,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
CID 40543417
[(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate
CID 124716885
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-cyclohexylcarbamate
CID 1212111
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-cyclohexylcarbamate
CID 98121032
[(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
CID 23734000
[(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
CID 98462885

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate?
The IUPAC name of [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate (CID 42502773) is [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate.
What is the SMILES notation for [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate?
The canonical SMILES for [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate is C[C@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@@]1(COC(=O)c1ccccc1)[C@@H](C)[C@@H]32.
What is the InChIKey of [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate?
The InChIKey is WIFNCGJZNHYSGP-QTLDXMDBSA-N. The full InChI is InChI=1S/C25H28O4/c1-16-13-24(3)21-17(2)25(16,15-28-23(26)18-9-5-4-6-10-18)14-27-22(21)19-11-7-8-12-20(19)29-24/h4-12,16-17,21-22H,13-15H2,1-3H3/t16-,17-,21-,22-,24-,25-/m0/s1.
What are the key properties of [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate?
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate has a molecular weight of 392.50 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate is sourced from PubChem (CID 42502773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).