[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate

C31H32O3S — CID 10767216

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate (PubChem CID 10767216) has the molecular formula C31H32O3S and a molecular weight of 484.66 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate
• PubChem CID: 10767216
• Molecular Formula: C31H32O3S
• Molecular Weight: 484.66 g/mol
• Exact Mass: 484.21
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Sc1ccc2ccccc2c1-c1c(O)ccc2ccccc12
• InChI: InChI=1S/C31H32O3S/c1-19(2)23-15-12-20(3)18-27(23)34-31(33)35-28-17-14-22-9-5-7-11-25(22)30(28)29-24-10-6-4-8-21(24)13-16-26(29)32/h4-11,13-14,16-17,19-20,23,27,32H,12,15,18H2,1-3H3/t20-,23+,27-/m1/s1
• InChIKey: XAOAXKORZMTNHH-PCGJDWNTSA-N
• XLogP: 9.06
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.66
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate (CID 10767216) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Sc1ccc2ccccc2c1-c1c(O)ccc2ccccc12.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate?

The InChIKey is XAOAXKORZMTNHH-PCGJDWNTSA-N. The full InChI is InChI=1S/C31H32O3S/c1-19(2)23-15-12-20(3)18-27(23)34-31(33)35-28-17-14-22-9-5-7-11-25(22)30(28)29-24-10-6-4-8-21(24)13-16-26(29)32/h4-11,13-14,16-17,19-20,23,27,32H,12,15,18H2,1-3H3/t20-,23+,27-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate has a molecular weight of 484.66 g/mol, XLogP of 9.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate is sourced from PubChem (CID 10767216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).