(1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide

C21H28O5S — CID 100928334

IUPAC(1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide
SMILESCOc1ccc2c(c1)[C@H]1C3=C(OC(C)(C)[C@H]1CO2)O[C@](C)(C(C)(C)C)S3=O
InChIInChI=1S/C21H28O5S/c1-19(2,3)21(6)26-18-17(27(21)22)16-13-10-12(23-7)8-9-15(13)24-11-14(16)20(4,5)25-18/h8-10,14,16H,11H2,1-7H3/t14-,16+,21-,27?/m0/s1
InChIKeyKODLAVOQPZRAAA-OREGQZILSA-N
MW392.52 g/mol
LogP4.31
Rot. Bonds1

About (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide

(1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide (PubChem CID 100928334) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide.

Molecular Properties

Compound Name(1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide
PubChem CID100928334
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name(1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide
SMILESCOc1ccc2c(c1)[C@H]1C3=C(OC(C)(C)[C@H]1CO2)O[C@](C)(C(C)(C)C)S3=O
InChIInChI=1S/C21H28O5S/c1-19(2,3)21(6)26-18-17(27(21)22)16-13-10-12(23-7)8-9-15(13)24-11-14(16)20(4,5)25-18/h8-10,14,16H,11H2,1-7H3/t14-,16+,21-,27?/m0/s1
InChIKeyKODLAVOQPZRAAA-OREGQZILSA-N
XLogP4.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(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
5-methoxy-3-methyl-2,3-dihydro-1-benzofuran
CID 102492939
(2S,11R)-6-methoxy-12,12-dimethyl-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,15,17,19-heptaen-22-one
CID 12993495
5-methoxy-3-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 134850979
O-[(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)methyl]hydroxylamine
CID 117202333
(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one
CID 12993496
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylpropanamide
CID 100670635
6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene
CID 121221211
(3R)-3-(difluoromethyl)-5-methoxy-2,3-dihydro-1-benzofuran
CID 125488470
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652
1-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)propan-2-one
CID 117202321

Frequently Asked Questions

What is the IUPAC name of (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide?
The IUPAC name of (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide (CID 100928334) is (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide.
What is the SMILES notation for (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide?
The canonical SMILES for (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide is COc1ccc2c(c1)[C@H]1C3=C(OC(C)(C)[C@H]1CO2)O[C@](C)(C(C)(C)C)S3=O.
What is the InChIKey of (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide?
The InChIKey is KODLAVOQPZRAAA-OREGQZILSA-N. The full InChI is InChI=1S/C21H28O5S/c1-19(2,3)21(6)26-18-17(27(21)22)16-13-10-12(23-7)8-9-15(13)24-11-14(16)20(4,5)25-18/h8-10,14,16H,11H2,1-7H3/t14-,16+,21-,27?/m0/s1.
What are the key properties of (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide?
(1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide has a molecular weight of 392.52 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,15S)-15-tert-butyl-4-methoxy-11,11,15-trimethyl-8,12,14-trioxa-16λ4-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene 16-oxide is sourced from PubChem (CID 100928334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).