(1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene

C21H28O2 — CID 101367358

IUPAC(1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene
SMILESCC1=C2CCc3ccccc3C[C@@]3(CC1)OC(C)(C)OC[C@@]23C
InChIInChI=1S/C21H28O2/c1-15-11-12-21-13-17-8-6-5-7-16(17)9-10-18(15)20(21,4)14-22-19(2,3)23-21/h5-8H,9-14H2,1-4H3/t20-,21+/m0/s1
InChIKeyHYROAKQVVXGCAG-LEWJYISDSA-N
MW312.45 g/mol
LogP4.81
Rot. Bonds

About (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene

(1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene (PubChem CID 101367358) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene.

Molecular Properties

Compound Name(1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene
PubChem CID101367358
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene
SMILESCC1=C2CCc3ccccc3C[C@@]3(CC1)OC(C)(C)OC[C@@]23C
InChIInChI=1S/C21H28O2/c1-15-11-12-21-13-17-8-6-5-7-16(17)9-10-18(15)20(21,4)14-22-19(2,3)23-21/h5-8H,9-14H2,1-4H3/t20-,21+/m0/s1
InChIKeyHYROAKQVVXGCAG-LEWJYISDSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 138040145
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CID 114497122
3',4'-dimethylspiro[1,4-dihydroisochromene-3,5'-2H-furan]
CID 134986595
spiro[2,5-dihydro-1H-3-benzoxepine-4,1'-cyclohexane]
CID 86182652
CID 147423801
CID 147423801
spiro[2,4-dihydro-1H-naphthalene-3,2'-morpholine]
CID 65122348
(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858
2-(2-methylprop-1-enyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 79191100
2,5-dimethylbicyclo[3.1.0]hex-1-ene
CID 91551735
6,6,8,8-tetramethyl-7,9-dihydro-5H-benzo[7]annulene
CID 23270637
4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
CID 163464661
3'-methylspiro[1,3-dihydroindene-2,5'-2H-1,2-oxazole]
CID 123928664

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene?
The IUPAC name of (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene (CID 101367358) is (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene.
What is the SMILES notation for (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene?
The canonical SMILES for (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene is CC1=C2CCc3ccccc3C[C@@]3(CC1)OC(C)(C)OC[C@@]23C.
What is the InChIKey of (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene?
The InChIKey is HYROAKQVVXGCAG-LEWJYISDSA-N. The full InChI is InChI=1S/C21H28O2/c1-15-11-12-21-13-17-8-6-5-7-16(17)9-10-18(15)20(21,4)14-22-19(2,3)23-21/h5-8H,9-14H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene?
(1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene has a molecular weight of 312.45 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-12,15,15,19-tetramethyl-14,16-dioxatetracyclo[9.5.3.01,12.03,8]nonadeca-3,5,7,11(19)-tetraene is sourced from PubChem (CID 101367358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).