[(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol

C28H32O5S2 — CID 3010638

IUPAC[(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol
SMILESCOc1cc([C@@H]2c3cccc4cccc(c34)C3(SCCCS3)[C@H](CO)[C@@H]2CO)cc(OC)c1OC
InChIInChI=1S/C28H32O5S2/c1-31-23-13-18(14-24(32-2)27(23)33-3)25-19-9-4-7-17-8-5-10-21(26(17)19)28(34-11-6-12-35-28)22(16-30)20(25)15-29/h4-5,7-10,13-14,20,22,25,29-30H,6,11-12,15-16H2,1-3H3/t20-,22+,25+/m0/s1
InChIKeyJQFZDIOJOBINQB-NIRIFSCTSA-N
MW512.69 g/mol
LogP5.25
Rot. Bonds6

About [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol

[(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol (PubChem CID 3010638) has the molecular formula C28H32O5S2 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol.

Molecular Properties

Compound Name[(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol
PubChem CID3010638
Molecular FormulaC28H32O5S2
Molecular Weight512.69 g/mol
Exact Mass512.17
IUPAC Name[(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol
SMILESCOc1cc([C@@H]2c3cccc4cccc(c34)C3(SCCCS3)[C@H](CO)[C@@H]2CO)cc(OC)c1OC
InChIInChI=1S/C28H32O5S2/c1-31-23-13-18(14-24(32-2)27(23)33-3)25-19-9-4-7-17-8-5-10-21(26(17)19)28(34-11-6-12-35-28)22(16-30)20(25)15-29/h4-5,7-10,13-14,20,22,25,29-30H,6,11-12,15-16H2,1-3H3/t20-,22+,25+/m0/s1
InChIKeyJQFZDIOJOBINQB-NIRIFSCTSA-N
XLogP5.25
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol?
The IUPAC name of [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol (CID 3010638) is [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol.
What is the SMILES notation for [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol?
The canonical SMILES for [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol is COc1cc([C@@H]2c3cccc4cccc(c34)C3(SCCCS3)[C@H](CO)[C@@H]2CO)cc(OC)c1OC.
What is the InChIKey of [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol?
The InChIKey is JQFZDIOJOBINQB-NIRIFSCTSA-N. The full InChI is InChI=1S/C28H32O5S2/c1-31-23-13-18(14-24(32-2)27(23)33-3)25-19-9-4-7-17-8-5-10-21(26(17)19)28(34-11-6-12-35-28)22(16-30)20(25)15-29/h4-5,7-10,13-14,20,22,25,29-30H,6,11-12,15-16H2,1-3H3/t20-,22+,25+/m0/s1.
What are the key properties of [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol?
[(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol has a molecular weight of 512.69 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10'R,11'R,12'S)-12'-(hydroxymethyl)-10'-(3,4,5-trimethoxyphenyl)spiro[1,3-dithiane-2,13'-tricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene]-11'-yl]methanol is sourced from PubChem (CID 3010638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).