2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde

C19H24O4S — CID 101026378

IUPAC2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde
SMILESCOc1ccc2c(c1)[C@@H]1[C@@H](CC2)[C@@H]2CC[C@@H](CC=O)[C@@]2(O)CS1=O
InChIInChI=1S/C19H24O4S/c1-23-14-5-2-12-3-6-15-17-7-4-13(8-9-20)19(17,21)11-24(22)18(15)16(12)10-14/h2,5,9-10,13,15,17-18,21H,3-4,6-8,11H2,1H3/t13-,15-,17-,18-,19-,24?/m0/s1
InChIKeyNIXMCZPSHNEFAL-DPXFZQKMSA-N
MW348.46 g/mol
LogP2.41
Rot. Bonds3

About 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde

2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde (PubChem CID 101026378) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde
PubChem CID101026378
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde
SMILESCOc1ccc2c(c1)[C@@H]1[C@@H](CC2)[C@@H]2CC[C@@H](CC=O)[C@@]2(O)CS1=O
InChIInChI=1S/C19H24O4S/c1-23-14-5-2-12-3-6-15-17-7-4-13(8-9-20)19(17,21)11-24(22)18(15)16(12)10-14/h2,5,9-10,13,15,17-18,21H,3-4,6-8,11H2,1H3/t13-,15-,17-,18-,19-,24?/m0/s1
InChIKeyNIXMCZPSHNEFAL-DPXFZQKMSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde with MolForge

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Related Compounds

(1R,10S,11S,14S,15R)-14-ethenyl-4-methoxy-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-15-ol
CID 11834063
2-[cyclopropyl(methyl)amino]-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 79247998
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
N'-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 79374274
3-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid
CID 79368771
6-methoxy-2,3-dihydro-1H-indene-1-thiol
CID 79374496
2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70263840
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
acetaldehyde;7-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 175495891
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)propan-1-ol
CID 79368775
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde?
The IUPAC name of 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde (CID 101026378) is 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde is COc1ccc2c(c1)[C@@H]1[C@@H](CC2)[C@@H]2CC[C@@H](CC=O)[C@@]2(O)CS1=O.
What is the InChIKey of 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde?
The InChIKey is NIXMCZPSHNEFAL-DPXFZQKMSA-N. The full InChI is InChI=1S/C19H24O4S/c1-23-14-5-2-12-3-6-15-17-7-4-13(8-9-20)19(17,21)11-24(22)18(15)16(12)10-14/h2,5,9-10,13,15,17-18,21H,3-4,6-8,11H2,1H3/t13-,15-,17-,18-,19-,24?/m0/s1.
What are the key properties of 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde?
2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde has a molecular weight of 348.46 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,10S,11S,14S,15S)-15-hydroxy-4-methoxy-17-oxo-17λ4-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]acetaldehyde is sourced from PubChem (CID 101026378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).