tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C46H69NO15 — CID 10395870

IUPACtritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)NCC1CC1)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C46H69NO15/c1-27(32(55-29(3)48)28(2)25-30-19-17-16-18-20-30)23-24-44-33(57-43(13,14)54-15)34(56-39(52)47-26-31-21-22-31)46(62-44,38(51)61-42(10,11)12)45(53,37(50)60-41(7,8)9)35(58-44)36(49)59-40(4,5)6/h16-20,28,31-35,53H,1,21-26H2,2-15H3,(H,47,52)/t28?,32?,33-,34-,35-,44-,45-,46-/m1/s1
InChIKeyMKDQLYWHISTSCM-HOAYUXFRSA-N
MW876.05 g/mol
LogP6.03
Rot. Bonds17

About tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 10395870) has the molecular formula C46H69NO15 and a molecular weight of 876.05 g/mol. Its IUPAC name is tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID10395870
Molecular FormulaC46H69NO15
Molecular Weight876.05 g/mol
Exact Mass875.47
IUPAC Nametritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILESC=C(CC[C@@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)NCC1CC1)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C46H69NO15/c1-27(32(55-29(3)48)28(2)25-30-19-17-16-18-20-30)23-24-44-33(57-43(13,14)54-15)34(56-39(52)47-26-31-21-22-31)46(62-44,38(51)61-42(10,11)12)45(53,37(50)60-41(7,8)9)35(58-44)36(49)59-40(4,5)6/h16-20,28,31-35,53H,1,21-26H2,2-15H3,(H,47,52)/t28?,32?,33-,34-,35-,44-,45-,46-/m1/s1
InChIKeyMKDQLYWHISTSCM-HOAYUXFRSA-N
XLogP6.03
TPSA200.68 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.05
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 10395870) is tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is C=C(CC[C@@]12O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@@](C(=O)OC(C)(C)C)(O1)[C@H](OC(=O)NCC1CC1)[C@H]2OC(C)(C)OC)C(OC(C)=O)C(C)Cc1ccccc1.
What is the InChIKey of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is MKDQLYWHISTSCM-HOAYUXFRSA-N. The full InChI is InChI=1S/C46H69NO15/c1-27(32(55-29(3)48)28(2)25-30-19-17-16-18-20-30)23-24-44-33(57-43(13,14)54-15)34(56-39(52)47-26-31-21-22-31)46(62-44,38(51)61-42(10,11)12)45(53,37(50)60-41(7,8)9)35(58-44)36(49)59-40(4,5)6/h16-20,28,31-35,53H,1,21-26H2,2-15H3,(H,47,52)/t28?,32?,33-,34-,35-,44-,45-,46-/m1/s1.
What are the key properties of tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 876.05 g/mol, XLogP of 6.03, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-(cyclopropylmethylcarbamoyloxy)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 10395870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).