1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate

C30H44O8 — CID 126624418

IUPAC1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate
SMILESC=CCC(C)(CC)OC(=O)CC(=O)OC(=C)CC(C)(CC)OC(=O)CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H44O8/c1-7-10-28(5,8-2)36-25(32)14-24(31)35-20(4)16-29(6,9-3)37-26(33)15-27(34)38-30-17-21-11-22(18-30)13-23(12-21)19-30/h7,21-23H,1,4,8-19H2,2-3,5-6H3
InChIKeyOZABWTWDIIROSV-UHFFFAOYSA-N
MW532.67 g/mol
LogP5.73
Rot. Bonds14

About 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate

1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate (PubChem CID 126624418) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate.

Molecular Properties

Compound Name1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate
PubChem CID126624418
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate
SMILESC=CCC(C)(CC)OC(=O)CC(=O)OC(=C)CC(C)(CC)OC(=O)CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H44O8/c1-7-10-28(5,8-2)36-25(32)14-24(31)35-20(4)16-29(6,9-3)37-26(33)15-27(34)38-30-17-21-11-22(18-30)13-23(12-21)19-30/h7,21-23H,1,4,8-19H2,2-3,5-6H3
InChIKeyOZABWTWDIIROSV-UHFFFAOYSA-N
XLogP5.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate?
The IUPAC name of 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate (CID 126624418) is 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate.
What is the SMILES notation for 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate?
The canonical SMILES for 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate is C=CCC(C)(CC)OC(=O)CC(=O)OC(=C)CC(C)(CC)OC(=O)CC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate?
The InChIKey is OZABWTWDIIROSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O8/c1-7-10-28(5,8-2)36-25(32)14-24(31)35-20(4)16-29(6,9-3)37-26(33)15-27(34)38-30-17-21-11-22(18-30)13-23(12-21)19-30/h7,21-23H,1,4,8-19H2,2-3,5-6H3.
What are the key properties of 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate?
1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate has a molecular weight of 532.67 g/mol, XLogP of 5.73, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[3-(1-adamantyloxy)-3-oxopropanoyl]oxy-4-methylhex-1-en-2-yl] 3-O-(3-methylhex-5-en-3-yl) propanedioate is sourced from PubChem (CID 126624418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).