(4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C20H30O3 — CID 10591663

IUPAC(4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCC(C)/C(C=O)=C\C[C@H]1C(=O)CC[C@H]2C(C)(C=O)CCC[C@]12C
InChIInChI=1S/C20H30O3/c1-14(2)15(12-21)6-7-16-17(23)8-9-18-19(3,13-22)10-5-11-20(16,18)4/h6,12-14,16,18H,5,7-11H2,1-4H3/b15-6-/t16-,18-,19?,20+/m0/s1
InChIKeyDMFGOABZYZPFTC-USVRRAIISA-N
MW318.46 g/mol
LogP4.15
Rot. Bonds5

About (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 10591663) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID10591663
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCC(C)/C(C=O)=C\C[C@H]1C(=O)CC[C@H]2C(C)(C=O)CCC[C@]12C
InChIInChI=1S/C20H30O3/c1-14(2)15(12-21)6-7-16-17(23)8-9-18-19(3,13-22)10-5-11-20(16,18)4/h6,12-14,16,18H,5,7-11H2,1-4H3/b15-6-/t16-,18-,19?,20+/m0/s1
InChIKeyDMFGOABZYZPFTC-USVRRAIISA-N
XLogP4.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 10591663) is (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is CC(C)/C(C=O)=C\C[C@H]1C(=O)CC[C@H]2C(C)(C=O)CCC[C@]12C.
What is the InChIKey of (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is DMFGOABZYZPFTC-USVRRAIISA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)15(12-21)6-7-16-17(23)8-9-18-19(3,13-22)10-5-11-20(16,18)4/h6,12-14,16,18H,5,7-11H2,1-4H3/b15-6-/t16-,18-,19?,20+/m0/s1.
What are the key properties of (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
(4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 10591663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).