(1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol

C22H30O3 — CID 124523229

IUPAC(1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol
SMILESCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H]3C(C)(C)CCC[C@]34CO[C@@H]2[C@H]41
InChIInChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18+,19+,21-,22+/m1/s1
InChIKeyUGGAILYEBCSZIV-YWMIEGDOSA-N
MW342.48 g/mol
LogP5.15
Rot. Bonds

About (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol

(1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol (PubChem CID 124523229) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol.

Molecular Properties

Compound Name(1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol
PubChem CID124523229
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol
SMILESCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H]3C(C)(C)CCC[C@]34CO[C@@H]2[C@H]41
InChIInChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18+,19+,21-,22+/m1/s1
InChIKeyUGGAILYEBCSZIV-YWMIEGDOSA-N
XLogP5.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol with MolForge

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Related Compounds

(1S,4S,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol
CID 97027948
(1S,4R,12S,15S,20S)-6-methoxy-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5(10),6,8-triene
CID 11268299
(4aS,6aS,12S,12aR,12bS)-4,4,6a,12b-tetramethyl-12-(1-nitroethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
CID 10811171
(2aS,8R,8aS)-2a,5,8-trimethyl-2,8a-dihydro-1H-cyclobuta[b]chromen-8-ol
CID 11096080
(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
CID 71447333
[(4aS,6aS,12aR,12bR)-4,4,6a,9,12b-pentamethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-11-yl] acetate
CID 15887259
(4aS,6aS,12aR,12bS)-11-chloro-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9,10-diol
CID 10021720
[(4aS,6aS,12S,12aR,12bS)-9-hydroxy-12-(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 2,2-dimethylpropanoate
CID 177269951
(1R,9S,12R)-5,9-dimethyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 162788233
(6aR,10aR)-3,6,6,9-tetramethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 175224413
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250

Frequently Asked Questions

What is the IUPAC name of (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol?
The IUPAC name of (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol (CID 124523229) is (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol.
What is the SMILES notation for (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol?
The canonical SMILES for (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol is Cc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H]3C(C)(C)CCC[C@]34CO[C@@H]2[C@H]41.
What is the InChIKey of (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol?
The InChIKey is UGGAILYEBCSZIV-YWMIEGDOSA-N. The full InChI is InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18+,19+,21-,22+/m1/s1.
What are the key properties of (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol?
(1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol has a molecular weight of 342.48 g/mol, XLogP of 5.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,12R,15R,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol is sourced from PubChem (CID 124523229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).