(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate

C19H18O8-2 — CID 7077000

IUPAC(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate
SMILESC[C@H](Oc1cc(O[C@H](C)C(=O)[O-])cc2oc(=O)c3c(c12)CCCC3)C(=O)[O-]
InChIInChI=1S/C19H20O8/c1-9(17(20)21)25-11-7-14(26-10(2)18(22)23)16-12-5-3-4-6-13(12)19(24)27-15(16)8-11/h7-10H,3-6H2,1-2H3,(H,20,21)(H,22,23)/p-2/t9-,10+/m1/s1
InChIKeyRBCSXPSGEQDPMU-ZJUUUORDSA-L
MW374.35 g/mol
LogP-0.29
Rot. Bonds6

About (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate

(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate (PubChem CID 7077000) has the molecular formula C19H18O8-2 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate.

Molecular Properties

Compound Name(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate
PubChem CID7077000
Molecular FormulaC19H18O8-2
Molecular Weight374.35 g/mol
Exact Mass374.10
IUPAC Name(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate
SMILESC[C@H](Oc1cc(O[C@H](C)C(=O)[O-])cc2oc(=O)c3c(c12)CCCC3)C(=O)[O-]
InChIInChI=1S/C19H20O8/c1-9(17(20)21)25-11-7-14(26-10(2)18(22)23)16-12-5-3-4-6-13(12)19(24)27-15(16)8-11/h7-10H,3-6H2,1-2H3,(H,20,21)(H,22,23)/p-2/t9-,10+/m1/s1
InChIKeyRBCSXPSGEQDPMU-ZJUUUORDSA-L
XLogP-0.29
TPSA128.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate?
The IUPAC name of (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate (CID 7077000) is (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate.
What is the SMILES notation for (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate?
The canonical SMILES for (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate is C[C@H](Oc1cc(O[C@H](C)C(=O)[O-])cc2oc(=O)c3c(c12)CCCC3)C(=O)[O-].
What is the InChIKey of (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate?
The InChIKey is RBCSXPSGEQDPMU-ZJUUUORDSA-L. The full InChI is InChI=1S/C19H20O8/c1-9(17(20)21)25-11-7-14(26-10(2)18(22)23)16-12-5-3-4-6-13(12)19(24)27-15(16)8-11/h7-10H,3-6H2,1-2H3,(H,20,21)(H,22,23)/p-2/t9-,10+/m1/s1.
What are the key properties of (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate?
(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate has a molecular weight of 374.35 g/mol, XLogP of -0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate is sourced from PubChem (CID 7077000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).