(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

C23H32O3 — CID 11268299

IUPAC(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
SMILESCOc1cc(C)cc2c1[C@@H]1OC[C@@]34CCCC(C)(C)[C@@H]3CC[C@](C)(O2)[C@H]14
InChIInChI=1S/C23H32O3/c1-14-11-15(24-5)18-16(12-14)26-22(4)10-7-17-21(2,3)8-6-9-23(17)13-25-19(18)20(22)23/h11-12,17,19-20H,6-10,13H2,1-5H3/t17-,19-,20-,22-,23-/m0/s1
InChIKeyUIXIGUIRHABLRK-MKBYFEBXSA-N
MW356.51 g/mol
LogP5.45
Rot. Bonds1

About (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

(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 (PubChem CID 11268299) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11268299
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(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
SMILESCOc1cc(C)cc2c1[C@@H]1OC[C@@]34CCCC(C)(C)[C@@H]3CC[C@](C)(O2)[C@H]14
InChIInChI=1S/C23H32O3/c1-14-11-15(24-5)18-16(12-14)26-22(4)10-7-17-21(2,3)8-6-9-23(17)13-25-19(18)20(22)23/h11-12,17,19-20H,6-10,13H2,1-5H3/t17-,19-,20-,22-,23-/m0/s1
InChIKeyUIXIGUIRHABLRK-MKBYFEBXSA-N
XLogP5.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
4-methoxy-6-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]
CID 134225945
(2aS,8R,8aS)-2a,5,8-trimethyl-2,8a-dihydro-1H-cyclobuta[b]chromen-8-ol
CID 11096080
[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate
CID 11365453
(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
(4aS,6aS,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthen-9-ol
CID 10914853
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
3-(2-methoxy-4,6-dimethylphenyl)-2,2-dimethyloxirane
CID 116864087
(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
(5aR,9aR)-5a,9,9-trimethyl-7,8,9a,10-tetrahydro-6H-[1,3]dioxolo[4,5-b]xanthene
CID 11448727

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C)cc2c1[C@@H]1OC[C@@]34CCCC(C)(C)[C@@H]3CC[C@](C)(O2)[C@H]14.
What is the InChIKey of (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?
The InChIKey is UIXIGUIRHABLRK-MKBYFEBXSA-N. The full InChI is InChI=1S/C23H32O3/c1-14-11-15(24-5)18-16(12-14)26-22(4)10-7-17-21(2,3)8-6-9-23(17)13-25-19(18)20(22)23/h11-12,17,19-20H,6-10,13H2,1-5H3/t17-,19-,20-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.51 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11268299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).