(1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione

C26H44O3Si — CID 102130935

About (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione

(1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione (PubChem CID 102130935) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione.

Molecular Properties

• Compound Name: (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione
• PubChem CID: 102130935
• Molecular Formula: C26H44O3Si
• Molecular Weight: 432.72 g/mol
• Exact Mass: 432.31
• IUPAC Name: (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione
• SMILES: C=C1CCC(=O)/C=C/[C@@]2(C)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H]2CC1=O
• InChI: InChI=1S/C26H44O3Si/c1-17(2)30(18(3)4,19(5)6)29-25-13-15-26(9)14-12-22(27)11-10-20(7)24(28)16-23(26)21(25)8/h12,14,17-19,21,23,25H,7,10-11,13,15-16H2,1-6,8-9H3/b14-12+/t21-,23-,25-,26-/m0/s1
• InChIKey: MSQRJUPCSQKTHC-SSHXZLBNSA-N
• XLogP: 7.03
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.72
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione?

The IUPAC name of (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione (CID 102130935) is (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione.

What is the SMILES notation for (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione?

The canonical SMILES for (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione is C=C1CCC(=O)/C=C/[C@@]2(C)CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H]2CC1=O.

What is the InChIKey of (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione?

The InChIKey is MSQRJUPCSQKTHC-SSHXZLBNSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-17(2)30(18(3)4,19(5)6)29-25-13-15-26(9)14-12-22(27)11-10-20(7)24(28)16-23(26)21(25)8/h12,14,17-19,21,23,25H,7,10-11,13,15-16H2,1-6,8-9H3/b14-12+/t21-,23-,25-,26-/m0/s1.

What are the key properties of (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione?

(1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione has a molecular weight of 432.72 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione is sourced from PubChem (CID 102130935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).