2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde

C21H32O4 — CID 134941960

IUPAC2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde
SMILESCO[C@]1(C)C[C@@H]2OCC3=CC[C@](C)(CCC=C(C)C)[C@@H](CC=O)[C@]32O1
InChIInChI=1S/C21H32O4/c1-15(2)7-6-10-19(3)11-8-16-14-24-18-13-20(4,23-5)25-21(16,18)17(19)9-12-22/h7-8,12,17-18H,6,9-11,13-14H2,1-5H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyOXANNPAZWOPEER-NXNFSMPISA-N
MW348.48 g/mol
LogP4.19
Rot. Bonds6

About 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde

2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde (PubChem CID 134941960) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde
PubChem CID134941960
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde
SMILESCO[C@]1(C)C[C@@H]2OCC3=CC[C@](C)(CCC=C(C)C)[C@@H](CC=O)[C@]32O1
InChIInChI=1S/C21H32O4/c1-15(2)7-6-10-19(3)11-8-16-14-24-18-13-20(4,23-5)25-21(16,18)17(19)9-12-22/h7-8,12,17-18H,6,9-11,13-14H2,1-5H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyOXANNPAZWOPEER-NXNFSMPISA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(9R,12S)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 90870931
[(1R,2Z,4R,9R,10R,12R,13R)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 68830982
[(1R,4R,9R,10R,12R,13R)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 91067936
(2R,6R,7R,8S,11S,12E,14R)-11-(methoxymethyl)-4,4,7,14-tetramethyl-17-propan-2-yl-3,5-dioxatetracyclo[12.3.0.02,6.08,12]heptadeca-1(17),12-dien-15-one
CID 11689621
methyl 2-[(2R,3aR,8S,9R,9aR)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetate
CID 44234108
methyl 2-[(2S,3aR,8S,9R,9aR)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetate
CID 44234109
2-[(2R,3aR,8S,9R,9aR)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde
CID 44234110
2-[(2S,3aR,8S,9R,9aR)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde
CID 44234340
methyl 2-[(2R,3aS,8S,9R,9aR)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetate
CID 101525390
methyl 2-[(2S,3aS,8S,9R,9aR)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetate
CID 101525391
2-[(2R,3aS,8S,9R,9aR)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde
CID 101525393
2-[(2S,3aS,8S,9R,9aR)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde
CID 101525394

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde (CID 134941960) is 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde is CO[C@]1(C)C[C@@H]2OCC3=CC[C@](C)(CCC=C(C)C)[C@@H](CC=O)[C@]32O1.
What is the InChIKey of 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde?
The InChIKey is OXANNPAZWOPEER-NXNFSMPISA-N. The full InChI is InChI=1S/C21H32O4/c1-15(2)7-6-10-19(3)11-8-16-14-24-18-13-20(4,23-5)25-21(16,18)17(19)9-12-22/h7-8,12,17-18H,6,9-11,13-14H2,1-5H3/t17-,18+,19+,20+,21-/m1/s1.
What are the key properties of 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde?
2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde has a molecular weight of 348.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde is sourced from PubChem (CID 134941960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).