2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal

C20H26O4 — CID 10019543

IUPAC2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal
SMILESC=C(C=O)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)CC[C@]1(C)CC(=O)O2
InChIInChI=1S/C20H26O4/c1-12(2)14-8-16(22)15-9-20(13(3)11-21)18(4,10-17(23)24-20)6-7-19(14,15)5/h9,11-12,14H,3,6-8,10H2,1-2,4-5H3/t14-,18-,19-,20+/m1/s1
InChIKeyXDEMETQGFBYWPP-DMSXTEQDSA-N
MW330.42 g/mol
LogP3.40
Rot. Bonds3

About 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal

2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal (PubChem CID 10019543) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal
PubChem CID10019543
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal
SMILESC=C(C=O)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)CC[C@]1(C)CC(=O)O2
InChIInChI=1S/C20H26O4/c1-12(2)14-8-16(22)15-9-20(13(3)11-21)18(4,10-17(23)24-20)6-7-19(14,15)5/h9,11-12,14H,3,6-8,10H2,1-2,4-5H3/t14-,18-,19-,20+/m1/s1
InChIKeyXDEMETQGFBYWPP-DMSXTEQDSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal?
The IUPAC name of 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal (CID 10019543) is 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal.
What is the SMILES notation for 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal?
The canonical SMILES for 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal is C=C(C=O)[C@@]12C=C3C(=O)C[C@H](C(C)C)[C@@]3(C)CC[C@]1(C)CC(=O)O2.
What is the InChIKey of 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal?
The InChIKey is XDEMETQGFBYWPP-DMSXTEQDSA-N. The full InChI is InChI=1S/C20H26O4/c1-12(2)14-8-16(22)15-9-20(13(3)11-21)18(4,10-17(23)24-20)6-7-19(14,15)5/h9,11-12,14H,3,6-8,10H2,1-2,4-5H3/t14-,18-,19-,20+/m1/s1.
What are the key properties of 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal?
2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal has a molecular weight of 330.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5aR,6R,9aR)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl]prop-2-enal is sourced from PubChem (CID 10019543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).