(3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid

C18H22O7 — CID 10893485

IUPAC(3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid
SMILESCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CC)[C@H]2[C@H]1C(=O)OC
InChIInChI=1S/C18H22O7/c1-5-8-7-10(16(20)21)13-12(11(8)17(22)24-3)9(6-2)14(15(13)19)18(23)25-4/h7,10-13H,5-6H2,1-4H3,(H,20,21)/t10-,11-,12-,13+/m0/s1
InChIKeyHGGFUHAXMPMBDY-ZDEQEGDKSA-N
MW350.37 g/mol
LogP1.52
Rot. Bonds5

About (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid

(3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid (PubChem CID 10893485) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid
PubChem CID10893485
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name(3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid
SMILESCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CC)[C@H]2[C@H]1C(=O)OC
InChIInChI=1S/C18H22O7/c1-5-8-7-10(16(20)21)13-12(11(8)17(22)24-3)9(6-2)14(15(13)19)18(23)25-4/h7,10-13H,5-6H2,1-4H3,(H,20,21)/t10-,11-,12-,13+/m0/s1
InChIKeyHGGFUHAXMPMBDY-ZDEQEGDKSA-N
XLogP1.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid?
The IUPAC name of (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid (CID 10893485) is (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid.
What is the SMILES notation for (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid?
The canonical SMILES for (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid is CCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CC)[C@H]2[C@H]1C(=O)OC.
What is the InChIKey of (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid?
The InChIKey is HGGFUHAXMPMBDY-ZDEQEGDKSA-N. The full InChI is InChI=1S/C18H22O7/c1-5-8-7-10(16(20)21)13-12(11(8)17(22)24-3)9(6-2)14(15(13)19)18(23)25-4/h7,10-13H,5-6H2,1-4H3,(H,20,21)/t10-,11-,12-,13+/m0/s1.
What are the key properties of (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid?
(3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-1,6-diethyl-2,7-bis(methoxycarbonyl)-3-oxo-3a,4,7,7a-tetrahydroindene-4-carboxylic acid is sourced from PubChem (CID 10893485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).