(1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione

C17H20O4 — CID 162863817

IUPAC(1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione
SMILESC=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)C(OC)=CC3=O
InChIInChI=1S/C17H20O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h8,10,12H,1,5-7H2,2-4H3/t10-,12-,17+/m0/s1
InChIKeyWNIGNVBDYKSWRH-QAGHZCBJSA-N
MW288.34 g/mol
LogP2.70
Rot. Bonds2

About (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione

(1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione (PubChem CID 162863817) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione.

Molecular Properties

Compound Name(1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione
PubChem CID162863817
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione
SMILESC=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)C(OC)=CC3=O
InChIInChI=1S/C17H20O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h8,10,12H,1,5-7H2,2-4H3/t10-,12-,17+/m0/s1
InChIKeyWNIGNVBDYKSWRH-QAGHZCBJSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione?
The IUPAC name of (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione (CID 162863817) is (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione.
What is the SMILES notation for (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione?
The canonical SMILES for (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione is C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)C(OC)=CC3=O.
What is the InChIKey of (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione?
The InChIKey is WNIGNVBDYKSWRH-QAGHZCBJSA-N. The full InChI is InChI=1S/C17H20O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h8,10,12H,1,5-7H2,2-4H3/t10-,12-,17+/m0/s1.
What are the key properties of (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione?
(1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione has a molecular weight of 288.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9aS)-7-methoxy-3a-methyl-1-prop-1-en-2-yl-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-5,8-dione is sourced from PubChem (CID 162863817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).