(2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid

C19H26O5 — CID 110147318

IUPAC(2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid
SMILESCCC[C@H]1O[C@H]2c3cc(OC)ccc3OC(C)(C)[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C19H26O5/c1-5-6-15-13(18(20)21)10-14-17(23-15)12-9-11(22-4)7-8-16(12)24-19(14,2)3/h7-9,13-15,17H,5-6,10H2,1-4H3,(H,20,21)/t13-,14-,15-,17+/m1/s1
InChIKeyKZABLKGKOVACAE-ANQUJSFKSA-N
MW334.41 g/mol
LogP3.81
Rot. Bonds4

About (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid

(2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid (PubChem CID 110147318) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid
PubChem CID110147318
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid
SMILESCCC[C@H]1O[C@H]2c3cc(OC)ccc3OC(C)(C)[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C19H26O5/c1-5-6-15-13(18(20)21)10-14-17(23-15)12-9-11(22-4)7-8-16(12)24-19(14,2)3/h7-9,13-15,17H,5-6,10H2,1-4H3,(H,20,21)/t13-,14-,15-,17+/m1/s1
InChIKeyKZABLKGKOVACAE-ANQUJSFKSA-N
XLogP3.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid?
The IUPAC name of (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid (CID 110147318) is (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid?
The canonical SMILES for (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid is CCC[C@H]1O[C@H]2c3cc(OC)ccc3OC(C)(C)[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid?
The InChIKey is KZABLKGKOVACAE-ANQUJSFKSA-N. The full InChI is InChI=1S/C19H26O5/c1-5-6-15-13(18(20)21)10-14-17(23-15)12-9-11(22-4)7-8-16(12)24-19(14,2)3/h7-9,13-15,17H,5-6,10H2,1-4H3,(H,20,21)/t13-,14-,15-,17+/m1/s1.
What are the key properties of (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid?
(2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid has a molecular weight of 334.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10bR)-9-methoxy-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carboxylic acid is sourced from PubChem (CID 110147318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).