(4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde

C22H38O2Si — CID 42597979

IUPAC(4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESC=CC[C@]1(C)[C@H](O[Si](CC)(CC)CC)CC[C@]2(C)C=C(C=O)CC[C@@H]12
InChIInChI=1S/C22H38O2Si/c1-7-14-22(6)19-12-11-18(17-23)16-21(19,5)15-13-20(22)24-25(8-2,9-3)10-4/h7,16-17,19-20H,1,8-15H2,2-6H3/t19-,20-,21-,22+/m1/s1
InChIKeyUKRRLJGIBHYFBO-YSFYHYPLSA-N
MW362.63 g/mol
LogP6.29
Rot. Bonds8

About (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde

(4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde (PubChem CID 42597979) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID42597979
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name(4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESC=CC[C@]1(C)[C@H](O[Si](CC)(CC)CC)CC[C@]2(C)C=C(C=O)CC[C@@H]12
InChIInChI=1S/C22H38O2Si/c1-7-14-22(6)19-12-11-18(17-23)16-21(19,5)15-13-20(22)24-25(8-2,9-3)10-4/h7,16-17,19-20H,1,8-15H2,2-6H3/t19-,20-,21-,22+/m1/s1
InChIKeyUKRRLJGIBHYFBO-YSFYHYPLSA-N
XLogP6.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The IUPAC name of (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde (CID 42597979) is (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde is C=CC[C@]1(C)[C@H](O[Si](CC)(CC)CC)CC[C@]2(C)C=C(C=O)CC[C@@H]12.
What is the InChIKey of (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The InChIKey is UKRRLJGIBHYFBO-YSFYHYPLSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-7-14-22(6)19-12-11-18(17-23)16-21(19,5)15-13-20(22)24-25(8-2,9-3)10-4/h7,16-17,19-20H,1,8-15H2,2-6H3/t19-,20-,21-,22+/m1/s1.
What are the key properties of (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde?
(4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde has a molecular weight of 362.63 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6R,8aR)-5,8a-dimethyl-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 42597979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).