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

C20H26O4 — CID 15276281

IUPAC(4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O
InChIInChI=1S/C20H26O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h9-11,18,22H,6-8H2,1-5H3/t11-,18-,20+/m0/s1
InChIKeyFNVJTTXDUBERGV-CKBSFLJSSA-N
MW330.42 g/mol
LogP3.56
Rot. Bonds2

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

(4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde (PubChem CID 15276281) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde.

Molecular Properties

Compound Name(4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde
PubChem CID15276281
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O
InChIInChI=1S/C20H26O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h9-11,18,22H,6-8H2,1-5H3/t11-,18-,20+/m0/s1
InChIKeyFNVJTTXDUBERGV-CKBSFLJSSA-N
XLogP3.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde?
The IUPAC name of (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde (CID 15276281) is (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde.
What is the SMILES notation for (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde?
The canonical SMILES for (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde is CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O.
What is the InChIKey of (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde?
The InChIKey is FNVJTTXDUBERGV-CKBSFLJSSA-N. The full InChI is InChI=1S/C20H26O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h9-11,18,22H,6-8H2,1-5H3/t11-,18-,20+/m0/s1.
What are the key properties of (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde?
(4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde has a molecular weight of 330.42 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde is sourced from PubChem (CID 15276281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).