[(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate

C29H29NO5S — CID 10839201

IUPAC[(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate
SMILESCOc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](SCc1ccccc1)[C@@H](OC(C)=O)C(C)(C)O2
InChIInChI=1S/C29H29NO5S/c1-17(31)34-28-27(36-16-18-11-7-6-8-12-18)24-22(35-29(28,2)3)15-21(33-5)23-25(24)30(4)20-14-10-9-13-19(20)26(23)32/h6-15,27-28H,16H2,1-5H3/t27-,28-/m1/s1
InChIKeySVBJWQQKRBSINC-VSGBNLITSA-N
MW503.62 g/mol
LogP5.78
Rot. Bonds5

About [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate

[(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate (PubChem CID 10839201) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate
PubChem CID10839201
Molecular FormulaC29H29NO5S
Molecular Weight503.62 g/mol
Exact Mass503.18
IUPAC Name[(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate
SMILESCOc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](SCc1ccccc1)[C@@H](OC(C)=O)C(C)(C)O2
InChIInChI=1S/C29H29NO5S/c1-17(31)34-28-27(36-16-18-11-7-6-8-12-18)24-22(35-29(28,2)3)15-21(33-5)23-25(24)30(4)20-14-10-9-13-19(20)26(23)32/h6-15,27-28H,16H2,1-5H3/t27-,28-/m1/s1
InChIKeySVBJWQQKRBSINC-VSGBNLITSA-N
XLogP5.78
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate (CID 10839201) is [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate is COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](SCc1ccccc1)[C@@H](OC(C)=O)C(C)(C)O2.
What is the InChIKey of [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate?
The InChIKey is SVBJWQQKRBSINC-VSGBNLITSA-N. The full InChI is InChI=1S/C29H29NO5S/c1-17(31)34-28-27(36-16-18-11-7-6-8-12-18)24-22(35-29(28,2)3)15-21(33-5)23-25(24)30(4)20-14-10-9-13-19(20)26(23)32/h6-15,27-28H,16H2,1-5H3/t27-,28-/m1/s1.
What are the key properties of [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate?
[(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate has a molecular weight of 503.62 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate is sourced from PubChem (CID 10839201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).