(2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde

C21H26O3S — CID 10713426

IUPAC(2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde
SMILESCC1(C)[C@@H]2CC[C@]13C[S@@](=O)/C(=C/C=O)C[C@H](c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C21H26O3S/c1-20(2)16-8-10-21(20)14-25(23)17(9-11-22)13-18(24-19(21)12-16)15-6-4-3-5-7-15/h3-7,9,11,16,18-19H,8,10,12-14H2,1-2H3/b17-9+/t16-,18-,19-,21-,25-/m1/s1
InChIKeyDSXINHZZRRXADV-GLTGSSSLSA-N
MW358.50 g/mol
LogP4.17
Rot. Bonds2

About (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde

(2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde (PubChem CID 10713426) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde
PubChem CID10713426
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name(2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde
SMILESCC1(C)[C@@H]2CC[C@]13C[S@@](=O)/C(=C/C=O)C[C@H](c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C21H26O3S/c1-20(2)16-8-10-21(20)14-25(23)17(9-11-22)13-18(24-19(21)12-16)15-6-4-3-5-7-15/h3-7,9,11,16,18-19H,8,10,12-14H2,1-2H3/b17-9+/t16-,18-,19-,21-,25-/m1/s1
InChIKeyDSXINHZZRRXADV-GLTGSSSLSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 54.17
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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Related Compounds

(1S,3R,4E,6R,8R,10R)-4-(2,2-dimethoxyethylidene)-13,13-dimethyl-6-(4-nitrophenyl)-7-oxa-3λ4-thiatricyclo[8.2.1.01,8]tridecane 3-oxide
CID 10503690
[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
CID 102047202
(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 10939038
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-selenoniatricyclo[5.2.1.01,5]decane
CID 10699038
(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
CID 100915102
4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 85316647
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
(1S,4R,6R,8R)-4-(2-dinaphthalen-1-ylphosphorylphenyl)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 10897120
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10524885
3,3-dimethyl-5-phenyloxolane-2-carbaldehyde
CID 175344620
2,6-diphenyloxan-4-one
CID 500287

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde (CID 10713426) is (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde is CC1(C)[C@@H]2CC[C@]13C[S@@](=O)/C(=C/C=O)C[C@H](c1ccccc1)O[C@@H]3C2.
What is the InChIKey of (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde?
The InChIKey is DSXINHZZRRXADV-GLTGSSSLSA-N. The full InChI is InChI=1S/C21H26O3S/c1-20(2)16-8-10-21(20)14-25(23)17(9-11-22)13-18(24-19(21)12-16)15-6-4-3-5-7-15/h3-7,9,11,16,18-19H,8,10,12-14H2,1-2H3/b17-9+/t16-,18-,19-,21-,25-/m1/s1.
What are the key properties of (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde?
(2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde has a molecular weight of 358.50 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1S,3R,6R,8R,10R)-13,13-dimethyl-3-oxo-6-phenyl-7-oxa-3lambda4-thiatricyclo[8.2.1.01,8]tridecan-4-ylidene]acetaldehyde is sourced from PubChem (CID 10713426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).