S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate

C18H18O4S — CID 10616426

IUPACS-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate
SMILESCO[C@@]12OC[C@H]3C=CC[C@@](C(=O)SC)(c4ccccc4C1=O)[C@H]32
InChIInChI=1S/C18H18O4S/c1-21-18-14-11(10-22-18)6-5-9-17(14,16(20)23-2)13-8-4-3-7-12(13)15(18)19/h3-8,11,14H,9-10H2,1-2H3/t11-,14+,17-,18+/m1/s1
InChIKeyQFAMNBXQBBJTLQ-DKCMENCQSA-N
MW330.41 g/mol
LogP2.58
Rot. Bonds2

About S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate

S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate (PubChem CID 10616426) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate.

Molecular Properties

Compound NameS-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate
PubChem CID10616426
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC NameS-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate
SMILESCO[C@@]12OC[C@H]3C=CC[C@@](C(=O)SC)(c4ccccc4C1=O)[C@H]32
InChIInChI=1S/C18H18O4S/c1-21-18-14-11(10-22-18)6-5-9-17(14,16(20)23-2)13-8-4-3-7-12(13)15(18)19/h3-8,11,14H,9-10H2,1-2H3/t11-,14+,17-,18+/m1/s1
InChIKeyQFAMNBXQBBJTLQ-DKCMENCQSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate?
The IUPAC name of S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate (CID 10616426) is S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate.
What is the SMILES notation for S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate?
The canonical SMILES for S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate is CO[C@@]12OC[C@H]3C=CC[C@@](C(=O)SC)(c4ccccc4C1=O)[C@H]32.
What is the InChIKey of S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate?
The InChIKey is QFAMNBXQBBJTLQ-DKCMENCQSA-N. The full InChI is InChI=1S/C18H18O4S/c1-21-18-14-11(10-22-18)6-5-9-17(14,16(20)23-2)13-8-4-3-7-12(13)15(18)19/h3-8,11,14H,9-10H2,1-2H3/t11-,14+,17-,18+/m1/s1.
What are the key properties of S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate?
S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate has a molecular weight of 330.41 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (1S,9S,12S,16S)-9-methoxy-8-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,13-tetraene-1-carbothioate is sourced from PubChem (CID 10616426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).