4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde

About 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde

4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde (PubChem CID 139518906) has the molecular formula C32H37ClO10 and a molecular weight of 617.09 g/mol. Its IUPAC name is 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde.

Molecular Properties

Compound Name	4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde
PubChem CID	139518906
Molecular Formula	C32H37ClO10
Molecular Weight	617.09 g/mol
Exact Mass	616.21
IUPAC Name	4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde
SMILES	COC1(c2cc(Cc3ccc(C=O)cc3)cc(OC3OC(CO)C(O)C(O)C3O)c2Cl)OOC12C1CC3CC(C1)CC2C3
InChI	InChI=1S/C32H37ClO10/c1-39-32(31(42-43-32)21-8-18-7-19(10-21)11-22(31)9-18)23-12-20(6-16-2-4-17(14-34)5-3-16)13-24(26(23)33)40-30-29(38)28(37)27(36)25(15-35)41-30/h2-5,12-14,18-19,21-22,25,27-30,35-38H,6-11,15H2,1H3
InChIKey	KRSDPRAPLCCCGJ-UHFFFAOYSA-N
XLogP	2.88
TPSA	144.14 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.09
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde?

The IUPAC name of 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde (CID 139518906) is 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde.

What is the SMILES notation for 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde?

The canonical SMILES for 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde is COC1(c2cc(Cc3ccc(C=O)cc3)cc(OC3OC(CO)C(O)C(O)C3O)c2Cl)OOC12C1CC3CC(C1)CC2C3.

What is the InChIKey of 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde?

The InChIKey is KRSDPRAPLCCCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClO10/c1-39-32(31(42-43-32)21-8-18-7-19(10-21)11-22(31)9-18)23-12-20(6-16-2-4-17(14-34)5-3-16)13-24(26(23)33)40-30-29(38)28(37)27(36)25(15-35)41-30/h2-5,12-14,18-19,21-22,25,27-30,35-38H,6-11,15H2,1H3.

What are the key properties of 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde?

4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde has a molecular weight of 617.09 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde is sourced from PubChem (CID 139518906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).