4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate

C23H36O5 — CID 14020115

IUPAC4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CCC(C)=O)[C@H]1CCC=C2C
InChIInChI=1S/C23H36O5/c1-16-11-14-23(15-28-21(26)10-9-20(25)27-5)17(2)7-6-8-19(23)22(16,4)13-12-18(3)24/h7,16,19H,6,8-15H2,1-5H3/t16-,19-,22+,23-/m1/s1
InChIKeyPZMWBBAYOHYAOT-XHBDVGQISA-N
MW392.54 g/mol
LogP4.63
Rot. Bonds8

About 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate

4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate (PubChem CID 14020115) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate
PubChem CID14020115
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CCC(C)=O)[C@H]1CCC=C2C
InChIInChI=1S/C23H36O5/c1-16-11-14-23(15-28-21(26)10-9-20(25)27-5)17(2)7-6-8-19(23)22(16,4)13-12-18(3)24/h7,16,19H,6,8-15H2,1-5H3/t16-,19-,22+,23-/m1/s1
InChIKeyPZMWBBAYOHYAOT-XHBDVGQISA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate (CID 14020115) is 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CCC(C)=O)[C@H]1CCC=C2C.
What is the InChIKey of 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate?
The InChIKey is PZMWBBAYOHYAOT-XHBDVGQISA-N. The full InChI is InChI=1S/C23H36O5/c1-16-11-14-23(15-28-21(26)10-9-20(25)27-5)17(2)7-6-8-19(23)22(16,4)13-12-18(3)24/h7,16,19H,6,8-15H2,1-5H3/t16-,19-,22+,23-/m1/s1.
What are the key properties of 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate?
4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate has a molecular weight of 392.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(4aS,7R,8S,8aR)-4,7,8-trimethyl-8-(3-oxobutyl)-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 14020115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).