(4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde

C21H28O4 — CID 11290884

IUPAC(4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde
SMILESCOC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O
InChIInChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-12,19H,7-9H2,1-6H3/t12-,19-,21+/m0/s1
InChIKeyVTLCOGFYOXOPRS-VTOVKPRRSA-N
MW344.45 g/mol
LogP3.65
Rot. Bonds3

About (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde

(4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde (PubChem CID 11290884) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde.

Molecular Properties

Compound Name(4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde
PubChem CID11290884
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde
SMILESCOC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O
InChIInChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-12,19H,7-9H2,1-6H3/t12-,19-,21+/m0/s1
InChIKeyVTLCOGFYOXOPRS-VTOVKPRRSA-N
XLogP3.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde?
The IUPAC name of (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde (CID 11290884) is (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde.
What is the SMILES notation for (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde?
The canonical SMILES for (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde is COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O.
What is the InChIKey of (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde?
The InChIKey is VTLCOGFYOXOPRS-VTOVKPRRSA-N. The full InChI is InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-12,19H,7-9H2,1-6H3/t12-,19-,21+/m0/s1.
What are the key properties of (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde?
(4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde has a molecular weight of 344.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde is sourced from PubChem (CID 11290884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).