(3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione

C18H23NO5S — CID 11164431

IUPAC(3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)OC3)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C18H23NO5S/c1-17(2)23-13-9-22-18(10-19-16(25)21-11-18)15(14(13)24-17)20-8-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,19,25)/t13-,14-,15+,18-/m1/s1
InChIKeyPJXXAUTYRXTYBI-ZXFNITATSA-N
MW365.45 g/mol
LogP1.77
Rot. Bonds3

About (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione

(3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione (PubChem CID 11164431) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione.

Molecular Properties

Compound Name(3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione
PubChem CID11164431
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)OC3)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C18H23NO5S/c1-17(2)23-13-9-22-18(10-19-16(25)21-11-18)15(14(13)24-17)20-8-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,19,25)/t13-,14-,15+,18-/m1/s1
InChIKeyPJXXAUTYRXTYBI-ZXFNITATSA-N
XLogP1.77
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione?
The IUPAC name of (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione (CID 11164431) is (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione.
What is the SMILES notation for (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione?
The canonical SMILES for (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)OC3)[C@H]2OCc2ccccc2)O1.
What is the InChIKey of (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione?
The InChIKey is PJXXAUTYRXTYBI-ZXFNITATSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-17(2)23-13-9-22-18(10-19-16(25)21-11-18)15(14(13)24-17)20-8-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3,(H,19,25)/t13-,14-,15+,18-/m1/s1.
What are the key properties of (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione?
(3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione has a molecular weight of 365.45 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5R,7'S,7'aR)-2',2'-dimethyl-7'-phenylmethoxyspiro[1,3-oxazinane-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-thione is sourced from PubChem (CID 11164431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).