(1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide

C20H26O4S — CID 10808645

IUPAC(1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide
SMILESCC1(C)OC2=C([C@@H]3c4ccccc4OC[C@@H]31)[S@](=O)[C@@](C)(C(C)(C)C)O2
InChIInChI=1S/C20H26O4S/c1-18(2,3)20(6)24-17-16(25(20)21)15-12-9-7-8-10-14(12)22-11-13(15)19(4,5)23-17/h7-10,13,15H,11H2,1-6H3/t13-,15+,20-,25-/m0/s1
InChIKeyDBHSSXBQKFQHIT-GLKZZEJBSA-N
MW362.49 g/mol
LogP4.30
Rot. Bonds

About (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide

(1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide (PubChem CID 10808645) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide.

Molecular Properties

Compound Name(1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide
PubChem CID10808645
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name(1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide
SMILESCC1(C)OC2=C([C@@H]3c4ccccc4OC[C@@H]31)[S@](=O)[C@@](C)(C(C)(C)C)O2
InChIInChI=1S/C20H26O4S/c1-18(2,3)20(6)24-17-16(25(20)21)15-12-9-7-8-10-14(12)22-11-13(15)19(4,5)23-17/h7-10,13,15H,11H2,1-6H3/t13-,15+,20-,25-/m0/s1
InChIKeyDBHSSXBQKFQHIT-GLKZZEJBSA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide with MolForge

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Related Compounds

(1S,10R)-4-methoxy-11,11,15,15-tetramethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide
CID 100928324
(1S,10R)-6-methoxy-11,11,15,15-tetramethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide
CID 100928322
(4aR,10bS)-1-(benzenesulfonyl)-2,4,4-trimethyl-5,10b-dihydro-4aH-pyrano[3,4-c]chromene
CID 15488482
1-(12,12-dimethyl-11,15-dioxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-3-yl)ethanone
CID 85233289
(1R,10S)-4,6,9,9-tetramethyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15,17-tetraen-3-one
CID 10519337
(1R,10R)-11,11-dimethyl-16-phenyl-8,12,14-trioxa-15-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene
CID 138982450
(3S)-3-tert-butyl-2,3-dihydro-1-benzofuran
CID 129157836
(4aR,10bS)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
CID 944682
(4aR,10bR)-2-amino-4,4-dimethyl-5,10b-dihydro-4aH-thiopyrano[3,4-c]chromene-1-carbonitrile
CID 944683
(4aS,10bS)-2,2,5,5-tetramethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromene
CID 101012031
1-hydroxy-2,7b-dihydro-1aH-cyclopropa[c]chromene-1-carboxylic acid
CID 141055750
N-(2,3-dihydro-1-benzofuran-3-yl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701175

Frequently Asked Questions

What is the IUPAC name of (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide?
The IUPAC name of (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide (CID 10808645) is (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide.
What is the SMILES notation for (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide?
The canonical SMILES for (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide is CC1(C)OC2=C([C@@H]3c4ccccc4OC[C@@H]31)[S@](=O)[C@@](C)(C(C)(C)C)O2.
What is the InChIKey of (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide?
The InChIKey is DBHSSXBQKFQHIT-GLKZZEJBSA-N. The full InChI is InChI=1S/C20H26O4S/c1-18(2,3)20(6)24-17-16(25(20)21)15-12-9-7-8-10-14(12)22-11-13(15)19(4,5)23-17/h7-10,13,15H,11H2,1-6H3/t13-,15+,20-,25-/m0/s1.
What are the key properties of (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide?
(1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide has a molecular weight of 362.49 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,15S,16S)-15-tert-butyl-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene 16-oxide is sourced from PubChem (CID 10808645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).