(3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C19H29NO3S — CID 132761421

IUPAC(3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@]3(CO3)C1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCSCC1
InChIInChI=1S/C19H29NO3S/c1-18-3-2-4-19(12-22-19)16(18)9-13-14(17(21)23-15(13)10-18)11-20-5-7-24-8-6-20/h13-16H,2-12H2,1H3/t13-,14-,15-,16?,18-,19+/m1/s1
InChIKeyISRUYQDZFXREJX-ZMGSFGHVSA-N
MW351.51 g/mol
LogP2.56
Rot. Bonds2

About (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 132761421) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID132761421
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name(3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@]3(CO3)C1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCSCC1
InChIInChI=1S/C19H29NO3S/c1-18-3-2-4-19(12-22-19)16(18)9-13-14(17(21)23-15(13)10-18)11-20-5-7-24-8-6-20/h13-16H,2-12H2,1H3/t13-,14-,15-,16?,18-,19+/m1/s1
InChIKeyISRUYQDZFXREJX-ZMGSFGHVSA-N
XLogP2.56
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-(3-thiomorpholin-4-yl-propyl)-decahydro-naphtho[2,3-c]furan-1-one
CID 44382841
(3R,3aR,4aR,5R,8aR,9aR)-8a-Methyl-3-(morpholinomethyl)decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one
CID 176548576
8a-Methyl-5-methylene-3-thiomorpholin-4-ylmethyl-decahydro-naphtho[2,3-b]furan-2-one
CID 3733697
(3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-3-(thiomorpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 904744
(3R,3aR,4aR,5S,8aS,9aS)-3-[(4-ethylpiperazin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 1780899
(3R,3aR,4aR,5S,8aS,9aS)-3-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 1780990
(3R,3aR,4aR,5S,8aS,9aS)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 1780991
(1R,3S,4R,5R,8R,10R,14R)-10,14-dimethyl-5-(thiomorpholin-4-ium-4-ylmethyl)-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 1792737
(1R,3S,4R,5R,8R,10R,14R)-10,14-dimethyl-5-(thiomorpholin-4-ylmethyl)-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 1792738
8a-methyl-3-[(4-methylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 3256464
8a-methyl-3-[(2-methylpiperidin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 3553800
3-[(3,3-dimethylpiperidin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 3647390

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 132761421) is (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is C[C@]12CCC[C@]3(CO3)C1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCSCC1.
What is the InChIKey of (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is ISRUYQDZFXREJX-ZMGSFGHVSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-18-3-2-4-19(12-22-19)16(18)9-13-14(17(21)23-15(13)10-18)11-20-5-7-24-8-6-20/h13-16H,2-12H2,1H3/t13-,14-,15-,16?,18-,19+/m1/s1.
What are the key properties of (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 351.51 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 132761421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).