(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)

C63H90O7S3 — CID 158918229

About (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)

(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol) (PubChem CID 158918229) has the molecular formula C63H90O7S3 and a molecular weight of 1055.61 g/mol. Its IUPAC name is (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol).

Molecular Properties

• Compound Name: (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)
• PubChem CID: 158918229
• Molecular Formula: C63H90O7S3
• Molecular Weight: 1055.61 g/mol
• Exact Mass: 1054.58
• IUPAC Name: (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)
• SMILES: CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)ccc4[C@]3(C)CC[C@@H]12.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)ccc4[C@]3(C)CC[C@@H]12.CC1(C)CCC[C@]2(C)[C@H]3CSc4cc(O)ccc4[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/2C21H30O3S.C21H30OS/c2*1-19(2)9-5-10-21(4)17(19)8-11-20(3)15-7-6-14(22)12-16(15)25(23,24)13-18(20)21;1-19(2)9-5-10-21(4)17(19)8-11-20(3)15-7-6-14(22)12-16(15)23-13-18(20)21/h2*6-7,12,17-18,22H,5,8-11,13H2,1-4H3;6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t3*17-,18-,20-,21-/m000/s1
• InChIKey: JHMROSGXICQLBX-BRZGNPATSA-N
• XLogP: 15.36
• TPSA: 128.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.61
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)?

The IUPAC name of (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol) (CID 158918229) is (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol).

What is the SMILES notation for (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)?

The canonical SMILES for (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol) is CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)ccc4[C@]3(C)CC[C@@H]12.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)ccc4[C@]3(C)CC[C@@H]12.CC1(C)CCC[C@]2(C)[C@H]3CSc4cc(O)ccc4[C@]3(C)CC[C@@H]12.

What is the InChIKey of (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)?

The InChIKey is JHMROSGXICQLBX-BRZGNPATSA-N. The full InChI is InChI=1S/2C21H30O3S.C21H30OS/c2*1-19(2)9-5-10-21(4)17(19)8-11-20(3)15-7-6-14(22)12-16(15)25(23,24)13-18(20)21;1-19(2)9-5-10-21(4)17(19)8-11-20(3)15-7-6-14(22)12-16(15)23-13-18(20)21/h2*6-7,12,17-18,22H,5,8-11,13H2,1-4H3;6-7,12,17-18,22H,5,8-11,13H2,1-4H3/t3*17-,18-,20-,21-/m000/s1.

What are the key properties of (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol)?

(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol) has a molecular weight of 1055.61 g/mol, XLogP of 15.36, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol;bis((4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-ol) is sourced from PubChem (CID 158918229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).