(E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid

C18H20O4 — CID 170989215

IUPAC(E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid
SMILESCC1=C[C@H]2[C@@H]3CC=CC3=CC(=O)[C@@H]2OC1/C=C/CCC(=O)O
InChIInChI=1S/C18H20O4/c1-11-9-14-13-6-4-5-12(13)10-15(19)18(14)22-16(11)7-2-3-8-17(20)21/h2,4-5,7,9-10,13-14,16,18H,3,6,8H2,1H3,(H,20,21)/b7-2+/t13-,14+,16?,18-/m1/s1
InChIKeyDGRSWXZUIDXTMU-IEMYIQJMSA-N
MW300.35 g/mol
LogP2.82
Rot. Bonds4

About (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid

(E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid (PubChem CID 170989215) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid
PubChem CID170989215
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid
SMILESCC1=C[C@H]2[C@@H]3CC=CC3=CC(=O)[C@@H]2OC1/C=C/CCC(=O)O
InChIInChI=1S/C18H20O4/c1-11-9-14-13-6-4-5-12(13)10-15(19)18(14)22-16(11)7-2-3-8-17(20)21/h2,4-5,7,9-10,13-14,16,18H,3,6,8H2,1H3,(H,20,21)/b7-2+/t13-,14+,16?,18-/m1/s1
InChIKeyDGRSWXZUIDXTMU-IEMYIQJMSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid?
The IUPAC name of (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid (CID 170989215) is (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid.
What is the SMILES notation for (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid?
The canonical SMILES for (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid is CC1=C[C@H]2[C@@H]3CC=CC3=CC(=O)[C@@H]2OC1/C=C/CCC(=O)O.
What is the InChIKey of (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid?
The InChIKey is DGRSWXZUIDXTMU-IEMYIQJMSA-N. The full InChI is InChI=1S/C18H20O4/c1-11-9-14-13-6-4-5-12(13)10-15(19)18(14)22-16(11)7-2-3-8-17(20)21/h2,4-5,7,9-10,13-14,16,18H,3,6,8H2,1H3,(H,20,21)/b7-2+/t13-,14+,16?,18-/m1/s1.
What are the key properties of (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid?
(E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid has a molecular weight of 300.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4aR,9aS,9bS)-2-methyl-5-oxo-4a,9,9a,9b-tetrahydro-3H-cyclopenta[f]chromen-3-yl]pent-4-enoic acid is sourced from PubChem (CID 170989215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).