methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate

C18H24O5 — CID 155294768

IUPACmethyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)C[C@@H](O)[C@@](C)(CCC=C(C)C)O2
InChIInChI=1S/C18H24O5/c1-11(2)6-5-7-18(3)15(20)10-12-8-13(17(21)22-4)9-14(19)16(12)23-18/h6,8-9,15,19-20H,5,7,10H2,1-4H3/t15-,18-/m1/s1
InChIKeySCVYCOQQSQAFIY-CRAIPNDOSA-N
MW320.39 g/mol
LogP2.98
Rot. Bonds4

About methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate

methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate (PubChem CID 155294768) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
PubChem CID155294768
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)C[C@@H](O)[C@@](C)(CCC=C(C)C)O2
InChIInChI=1S/C18H24O5/c1-11(2)6-5-7-18(3)15(20)10-12-8-13(17(21)22-4)9-14(19)16(12)23-18/h6,8-9,15,19-20H,5,7,10H2,1-4H3/t15-,18-/m1/s1
InChIKeySCVYCOQQSQAFIY-CRAIPNDOSA-N
XLogP2.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate?
The IUPAC name of methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate (CID 155294768) is methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate?
The canonical SMILES for methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate is COC(=O)c1cc(O)c2c(c1)C[C@@H](O)[C@@](C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate?
The InChIKey is SCVYCOQQSQAFIY-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H24O5/c1-11(2)6-5-7-18(3)15(20)10-12-8-13(17(21)22-4)9-14(19)16(12)23-18/h6,8-9,15,19-20H,5,7,10H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate?
methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate is sourced from PubChem (CID 155294768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).