5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 59917824) has the molecular formula C60H89NO14 and a molecular weight of 1048.36 g/mol. Its IUPAC name is 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name	5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID	59917824
Molecular Formula	C60H89NO14
Molecular Weight	1048.36 g/mol
Exact Mass	1047.63
IUPAC Name	5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILES	CC1C(=O)OC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC(C(=O)OCCC3CCCCN3C(=O)OC(C)(C)C)C1C2
InChI	InChI=1S/C60H89NO14/c1-29-31-17-41(51(18-31)57(69)74-59(3,4)5)36(29)25-38-33-20-44(50(23-33)55(67)72-16-14-62)47(38)28-39-32-19-42(48(22-32)52(63)64)46(39)27-40-34-21-43(45(40)26-37-30(2)53(65)73-56(37)68)49(24-34)54(66)71-15-12-35-11-9-10-13-61(35)58(70)75-60(6,7)8/h29-51,62H,9-28H2,1-8H3,(H,63,64)
InChIKey	HVVQKXBXIXSRMN-UHFFFAOYSA-N
XLogP	9.14
TPSA	209.34 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	17
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.36
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 59917824) is 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC(C(=O)OCCC3CCCCN3C(=O)OC(C)(C)C)C1C2.

What is the InChIKey of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is HVVQKXBXIXSRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H89NO14/c1-29-31-17-41(51(18-31)57(69)74-59(3,4)5)36(29)25-38-33-20-44(50(23-33)55(67)72-16-14-62)47(38)28-39-32-19-42(48(22-32)52(63)64)46(39)27-40-34-21-43(45(40)26-37-30(2)53(65)73-56(37)68)49(24-34)54(66)71-15-12-35-11-9-10-13-61(35)58(70)75-60(6,7)8/h29-51,62H,9-28H2,1-8H3,(H,63,64).

What are the key properties of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

Where does this data come from?

All data for 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 59917824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).