1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone

C33H39ClO8 — CID 153174822

About 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone

1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone (PubChem CID 153174822) has the molecular formula C33H39ClO8 and a molecular weight of 599.12 g/mol. Its IUPAC name is 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone
• PubChem CID: 153174822
• Molecular Formula: C33H39ClO8
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.23
• IUPAC Name: 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone
• SMILES: COC(=C1C2CC3CC(C2)CC1C3)c1cc(Cc2ccc(C(C)=O)cc2)cc(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)c1Cl
• InChI: InChI=1S/C33H39ClO8/c1-16(36)21-5-3-17(4-6-21)7-20-13-24(32(40-2)27-22-9-18-8-19(11-22)12-23(27)10-18)28(34)25(14-20)41-33-31(39)30(38)29(37)26(15-35)42-33/h3-6,13-14,18-19,22-23,26,29-31,33,35,37-39H,7-12,15H2,1-2H3/b32-27-/t18?,19?,22?,23?,26?,29-,30-,31?,33+/m0/s1
• InChIKey: WEYNGLGTAALLND-NOEUUDBOSA-N
• XLogP: 4.13
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone?

The IUPAC name of 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone (CID 153174822) is 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone?

The canonical SMILES for 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone is COC(=C1C2CC3CC(C2)CC1C3)c1cc(Cc2ccc(C(C)=O)cc2)cc(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)c1Cl.

What is the InChIKey of 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone?

The InChIKey is WEYNGLGTAALLND-NOEUUDBOSA-N. The full InChI is InChI=1S/C33H39ClO8/c1-16(36)21-5-3-17(4-6-21)7-20-13-24(32(40-2)27-22-9-18-8-19(11-22)12-23(27)10-18)28(34)25(14-20)41-33-31(39)30(38)29(37)26(15-35)42-33/h3-6,13-14,18-19,22-23,26,29-31,33,35,37-39H,7-12,15H2,1-2H3/b32-27-/t18?,19?,22?,23?,26?,29-,30-,31?,33+/m0/s1.

What are the key properties of 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone?

1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone has a molecular weight of 599.12 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[2-adamantylidene(methoxy)methyl]-4-chloro-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenyl]ethanone is sourced from PubChem (CID 153174822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).