1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one

C28H29ClN3O10PS — CID 88579947

IUPAC1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one
SMILESO=c1nc(OCCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1OC1CCCCO1
InChIInChI=1S/C28H29ClN3O10PS/c29-20-5-1-2-6-21(20)41-43(44)38-17-22-25(42-43)26(40-24-7-3-4-15-37-24)27(39-22)31-14-12-23(30-28(31)33)36-16-13-18-8-10-19(11-9-18)32(34)35/h1-2,5-6,8-12,14,22,24-27H,3-4,7,13,15-17H2/t22-,24?,25?,26?,27-,43?/m1/s1
InChIKeySTMCDYRQLGEWBZ-KPVXWOKCSA-N
MW666.05 g/mol
LogP4.95
Rot. Bonds10

About 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one

1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one (PubChem CID 88579947) has the molecular formula C28H29ClN3O10PS and a molecular weight of 666.05 g/mol. Its IUPAC name is 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one
PubChem CID88579947
Molecular FormulaC28H29ClN3O10PS
Molecular Weight666.05 g/mol
Exact Mass665.10
IUPAC Name1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one
SMILESO=c1nc(OCCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1OC1CCCCO1
InChIInChI=1S/C28H29ClN3O10PS/c29-20-5-1-2-6-21(20)41-43(44)38-17-22-25(42-43)26(40-24-7-3-4-15-37-24)27(39-22)31-14-12-23(30-28(31)33)36-16-13-18-8-10-19(11-9-18)32(34)35/h1-2,5-6,8-12,14,22,24-27H,3-4,7,13,15-17H2/t22-,24?,25?,26?,27-,43?/m1/s1
InChIKeySTMCDYRQLGEWBZ-KPVXWOKCSA-N
XLogP4.95
TPSA142.64 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.05
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one?
The IUPAC name of 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one (CID 88579947) is 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one?
The canonical SMILES for 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one is O=c1nc(OCCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@@H]2COP(=S)(Oc3ccccc3Cl)OC2C1OC1CCCCO1.
What is the InChIKey of 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one?
The InChIKey is STMCDYRQLGEWBZ-KPVXWOKCSA-N. The full InChI is InChI=1S/C28H29ClN3O10PS/c29-20-5-1-2-6-21(20)41-43(44)38-17-22-25(42-43)26(40-24-7-3-4-15-37-24)27(39-22)31-14-12-23(30-28(31)33)36-16-13-18-8-10-19(11-9-18)32(34)35/h1-2,5-6,8-12,14,22,24-27H,3-4,7,13,15-17H2/t22-,24?,25?,26?,27-,43?/m1/s1.
What are the key properties of 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one?
1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one has a molecular weight of 666.05 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one is sourced from PubChem (CID 88579947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).