1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate — IUPAC name, SMILES, InChIKey & properties

Name: 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 91417654) has the molecular formula C67H96O23S2 and a molecular weight of 1333.62 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name	1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
PubChem CID	91417654
Molecular Formula	C67H96O23S2
Molecular Weight	1333.62 g/mol
Exact Mass	1332.58
IUPAC Name	1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate
SMILES	C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2
InChI	InChI=1S/C19H28O9S.C17H22O9S.C17H26O2.C14H20O3/c1-4-19(2,3)18(22)26-8-7-25-14(20)5-6-15(21)27-16-11-9-12-13(10-11)29(23,24)28-17(12)16;1-9(2)17(20)24-6-5-23-13(18)3-4-14(19)25-15-10-7-11-12(8-10)27(21,22)26-16(11)15;1-10(2)16(18)19-17(11(3)4)14-6-12-5-13(8-14)9-15(17)7-12;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14/h11-13,16-17H,4-10H2,1-3H3;10-12,15-16H,1,3-8H2,2H3;11-15H,1,5-9H2,2-4H3;10-11,16H,1,3-8H2,2H3
InChIKey	SOLKMRBWXDGBCM-UHFFFAOYSA-N
XLogP	7.96
TPSA	317.37 Å²
H-Bond Donors	1
H-Bond Acceptors	23
Rotatable Bonds	22
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.62
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?

The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate (CID 91417654) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate.

What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?

The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.

What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?

The InChIKey is SOLKMRBWXDGBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O9S.C17H22O9S.C17H26O2.C14H20O3/c1-4-19(2,3)18(22)26-8-7-25-14(20)5-6-15(21)27-16-11-9-12-13(10-11)29(23,24)28-17(12)16;1-9(2)17(20)24-6-5-23-13(18)3-4-14(19)25-15-10-7-11-12(8-10)27(21,22)26-16(11)15;1-10(2)16(18)19-17(11(3)4)14-6-12-5-13(8-14)9-15(17)7-12;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14/h11-13,16-17H,4-10H2,1-3H3;10-12,15-16H,1,3-8H2,2H3;11-15H,1,5-9H2,2-4H3;10-11,16H,1,3-8H2,2H3.

What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate?

Where does this data come from?

All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;4-O-(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-propan-2-yl-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 91417654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).