(8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one

C14H16O4 — CID 99987123

IUPAC(8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESCC(C)C[C@H]1CC(=O)Oc2cc3c(cc21)OCO3
InChIInChI=1S/C14H16O4/c1-8(2)3-9-4-14(15)18-11-6-13-12(5-10(9)11)16-7-17-13/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyJTGNKUMJBMWCLH-VIFPVBQESA-N
MW248.28 g/mol
LogP2.85
Rot. Bonds2

About (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one

(8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one (PubChem CID 99987123) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one.

Molecular Properties

Compound Name(8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
PubChem CID99987123
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
SMILESCC(C)C[C@H]1CC(=O)Oc2cc3c(cc21)OCO3
InChIInChI=1S/C14H16O4/c1-8(2)3-9-4-14(15)18-11-6-13-12(5-10(9)11)16-7-17-13/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyJTGNKUMJBMWCLH-VIFPVBQESA-N
XLogP2.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The IUPAC name of (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one (CID 99987123) is (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one.
What is the SMILES notation for (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The canonical SMILES for (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one is CC(C)C[C@H]1CC(=O)Oc2cc3c(cc21)OCO3.
What is the InChIKey of (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
The InChIKey is JTGNKUMJBMWCLH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16O4/c1-8(2)3-9-4-14(15)18-11-6-13-12(5-10(9)11)16-7-17-13/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1.
What are the key properties of (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one?
(8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one has a molecular weight of 248.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2-methylpropyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one is sourced from PubChem (CID 99987123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).