8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate

C20H31O6S- — CID 155764704

IUPAC8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate
SMILESCC(C)(C(=O)CCCCCS(=O)(=O)[O-])C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32O6S/c1-19(2,17(21)6-4-3-5-7-27(23,24)25)18(22)26-20-11-14-8-15(12-20)10-16(9-14)13-20/h14-16H,3-13H2,1-2H3,(H,23,24,25)/p-1
InChIKeyMERAZOMXXSTKEX-UHFFFAOYSA-M
MW399.53 g/mol
LogP3.20
Rot. Bonds9

About 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate

8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate (PubChem CID 155764704) has the molecular formula C20H31O6S- and a molecular weight of 399.53 g/mol. Its IUPAC name is 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate.

Molecular Properties

Compound Name8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate
PubChem CID155764704
Molecular FormulaC20H31O6S-
Molecular Weight399.53 g/mol
Exact Mass399.18
IUPAC Name8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate
SMILESCC(C)(C(=O)CCCCCS(=O)(=O)[O-])C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H32O6S/c1-19(2,17(21)6-4-3-5-7-27(23,24)25)18(22)26-20-11-14-8-15(12-20)10-16(9-14)13-20/h14-16H,3-13H2,1-2H3,(H,23,24,25)/p-1
InChIKeyMERAZOMXXSTKEX-UHFFFAOYSA-M
XLogP3.20
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(1-adamantyloxy)-1,1,2,2-tetrafluoro-3-oxopropane-1-sulfonate
CID 155657111
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1-(1-adamantyloxy)-2,2-difluoro-1-oxopentane-3-sulfonate
CID 155764690
1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate
CID 139519763
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
1-adamantyl undec-10-enoate
CID 139900272
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
1-adamantyl 3-oxooctadecanoate
CID 175526867
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622

Frequently Asked Questions

What is the IUPAC name of 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate?
The IUPAC name of 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate (CID 155764704) is 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate.
What is the SMILES notation for 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate?
The canonical SMILES for 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate is CC(C)(C(=O)CCCCCS(=O)(=O)[O-])C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate?
The InChIKey is MERAZOMXXSTKEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O6S/c1-19(2,17(21)6-4-3-5-7-27(23,24)25)18(22)26-20-11-14-8-15(12-20)10-16(9-14)13-20/h14-16H,3-13H2,1-2H3,(H,23,24,25)/p-1.
What are the key properties of 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate?
8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate has a molecular weight of 399.53 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-adamantyloxy)-7,7-dimethyl-6,8-dioxooctane-1-sulfonate is sourced from PubChem (CID 155764704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).