1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate

C30H45NO7 — CID 90281621

IUPAC1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate
SMILESCCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)OC)CC21)OC(=O)C1CN(C)CCO1
InChIInChI=1S/C30H45NO7/c1-4-5-6-9-22(38-30(34)28-18-31(2)13-14-36-28)11-12-23-24-15-20-8-7-10-27(37-19-29(33)35-3)25(20)16-21(24)17-26(23)32/h7-8,10,21-24,26,28,32H,4-6,9,11-19H2,1-3H3
InChIKeyCISJQLJAEKIABU-UHFFFAOYSA-N
MW531.69 g/mol
LogP3.55
Rot. Bonds12

About 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate

1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate (PubChem CID 90281621) has the molecular formula C30H45NO7 and a molecular weight of 531.69 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate.

Molecular Properties

Compound Name1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate
PubChem CID90281621
Molecular FormulaC30H45NO7
Molecular Weight531.69 g/mol
Exact Mass531.32
IUPAC Name1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate
SMILESCCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)OC)CC21)OC(=O)C1CN(C)CCO1
InChIInChI=1S/C30H45NO7/c1-4-5-6-9-22(38-30(34)28-18-31(2)13-14-36-28)11-12-23-24-15-20-8-7-10-27(37-19-29(33)35-3)25(20)16-21(24)17-26(23)32/h7-8,10,21-24,26,28,32H,4-6,9,11-19H2,1-3H3
InChIKeyCISJQLJAEKIABU-UHFFFAOYSA-N
XLogP3.55
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate?
The IUPAC name of 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate (CID 90281621) is 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate.
What is the SMILES notation for 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate?
The canonical SMILES for 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate is CCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)OC)CC21)OC(=O)C1CN(C)CCO1.
What is the InChIKey of 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate?
The InChIKey is CISJQLJAEKIABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO7/c1-4-5-6-9-22(38-30(34)28-18-31(2)13-14-36-28)11-12-23-24-15-20-8-7-10-27(37-19-29(33)35-3)25(20)16-21(24)17-26(23)32/h7-8,10,21-24,26,28,32H,4-6,9,11-19H2,1-3H3.
What are the key properties of 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate?
1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate has a molecular weight of 531.69 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl 4-methylmorpholine-2-carboxylate is sourced from PubChem (CID 90281621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).