2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde

C19H33ClO2Si — CID 134954743

IUPAC2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
SMILESC=C1[C@@H](O[Si](C)(C)C)C[C@H]2C(C)(C)C[C@H](Cl)C[C@]2(C)[C@H]1CC=O
InChIInChI=1S/C19H33ClO2Si/c1-13-15(8-9-21)19(4)12-14(20)11-18(2,3)17(19)10-16(13)22-23(5,6)7/h9,14-17H,1,8,10-12H2,2-7H3/t14-,15-,16-,17-,19+/m0/s1
InChIKeyIERBVRDJCYQVSW-BRFLTPSNSA-N
MW357.01 g/mol
LogP5.42
Rot. Bonds4

About 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde

2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde (PubChem CID 134954743) has the molecular formula C19H33ClO2Si and a molecular weight of 357.01 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
PubChem CID134954743
Molecular FormulaC19H33ClO2Si
Molecular Weight357.01 g/mol
Exact Mass356.19
IUPAC Name2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
SMILESC=C1[C@@H](O[Si](C)(C)C)C[C@H]2C(C)(C)C[C@H](Cl)C[C@]2(C)[C@H]1CC=O
InChIInChI=1S/C19H33ClO2Si/c1-13-15(8-9-21)19(4)12-14(20)11-18(2,3)17(19)10-16(13)22-23(5,6)7/h9,14-17H,1,8,10-12H2,2-7H3/t14-,15-,16-,17-,19+/m0/s1
InChIKeyIERBVRDJCYQVSW-BRFLTPSNSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.01
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde (CID 134954743) is 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde is C=C1[C@@H](O[Si](C)(C)C)C[C@H]2C(C)(C)C[C@H](Cl)C[C@]2(C)[C@H]1CC=O.
What is the InChIKey of 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
The InChIKey is IERBVRDJCYQVSW-BRFLTPSNSA-N. The full InChI is InChI=1S/C19H33ClO2Si/c1-13-15(8-9-21)19(4)12-14(20)11-18(2,3)17(19)10-16(13)22-23(5,6)7/h9,14-17H,1,8,10-12H2,2-7H3/t14-,15-,16-,17-,19+/m0/s1.
What are the key properties of 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde has a molecular weight of 357.01 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde is sourced from PubChem (CID 134954743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).