[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate

C23H31NO5 — CID 10644746

IUPAC[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)O[C@@H]1C2(O[C@@H](C)[C@@H](C)O2)[C@H]2CC[C@]1(C)C2(C)C)C(O)c1cccnc1
InChIInChI=1S/C23H31NO5/c1-13(18(25)16-8-7-11-24-12-16)19(26)27-20-22(6)10-9-17(21(22,4)5)23(20)28-14(2)15(3)29-23/h7-8,11-12,14-15,17-18,20,25H,1,9-10H2,2-6H3/t14-,15+,17-,18?,20-,22-,23?/m0/s1
InChIKeyQJCSJDKLGIAKIT-WIJVZGQRSA-N
MW401.50 g/mol
LogP3.56
Rot. Bonds4

About [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate

[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate (PubChem CID 10644746) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Name[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
PubChem CID10644746
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)O[C@@H]1C2(O[C@@H](C)[C@@H](C)O2)[C@H]2CC[C@]1(C)C2(C)C)C(O)c1cccnc1
InChIInChI=1S/C23H31NO5/c1-13(18(25)16-8-7-11-24-12-16)19(26)27-20-22(6)10-9-17(21(22,4)5)23(20)28-14(2)15(3)29-23/h7-8,11-12,14-15,17-18,20,25H,1,9-10H2,2-6H3/t14-,15+,17-,18?,20-,22-,23?/m0/s1
InChIKeyQJCSJDKLGIAKIT-WIJVZGQRSA-N
XLogP3.56
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
The IUPAC name of [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate (CID 10644746) is [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
The canonical SMILES for [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate is C=C(C(=O)O[C@@H]1C2(O[C@@H](C)[C@@H](C)O2)[C@H]2CC[C@]1(C)C2(C)C)C(O)c1cccnc1.
What is the InChIKey of [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
The InChIKey is QJCSJDKLGIAKIT-WIJVZGQRSA-N. The full InChI is InChI=1S/C23H31NO5/c1-13(18(25)16-8-7-11-24-12-16)19(26)27-20-22(6)10-9-17(21(22,4)5)23(20)28-14(2)15(3)29-23/h7-8,11-12,14-15,17-18,20,25H,1,9-10H2,2-6H3/t14-,15+,17-,18?,20-,22-,23?/m0/s1.
What are the key properties of [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
[(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate has a molecular weight of 401.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'S,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 10644746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).