2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde

C22H34O4 — CID 58103758

IUPAC2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde
SMILESC[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CC=O)C(=O)C1
InChIInChI=1S/C22H34O4/c1-15-4-8-20(2,19(24)14-15)17-5-9-21(3)18(16(17)7-11-23)6-10-22(21)25-12-13-26-22/h11,15-18H,4-10,12-14H2,1-3H3/t15-,16+,17?,18?,20+,21-/m0/s1
InChIKeyXYVQHGLPFZKDHR-AIGLXODISA-N
MW362.51 g/mol
LogP4.16
Rot. Bonds3

About 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde

2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde (PubChem CID 58103758) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde
PubChem CID58103758
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde
SMILESC[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CC=O)C(=O)C1
InChIInChI=1S/C22H34O4/c1-15-4-8-20(2,19(24)14-15)17-5-9-21(3)18(16(17)7-11-23)6-10-22(21)25-12-13-26-22/h11,15-18H,4-10,12-14H2,1-3H3/t15-,16+,17?,18?,20+,21-/m0/s1
InChIKeyXYVQHGLPFZKDHR-AIGLXODISA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde?
The IUPAC name of 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde (CID 58103758) is 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde.
What is the SMILES notation for 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde?
The canonical SMILES for 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde is C[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CC=O)C(=O)C1.
What is the InChIKey of 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde?
The InChIKey is XYVQHGLPFZKDHR-AIGLXODISA-N. The full InChI is InChI=1S/C22H34O4/c1-15-4-8-20(2,19(24)14-15)17-5-9-21(3)18(16(17)7-11-23)6-10-22(21)25-12-13-26-22/h11,15-18H,4-10,12-14H2,1-3H3/t15-,16+,17?,18?,20+,21-/m0/s1.
What are the key properties of 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde?
2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde has a molecular weight of 362.51 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde is sourced from PubChem (CID 58103758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).