(4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one

C21H36O4Si — CID 138966271

IUPAC(4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
SMILESCOCO[C@H]1C=C[C@H](CO[Si](C)(C)C(C)(C)C)[C@]2(C)CC=C(C)C(=O)[C@@H]12
InChIInChI=1S/C21H36O4Si/c1-15-11-12-21(5)16(13-25-26(7,8)20(2,3)4)9-10-17(24-14-23-6)18(21)19(15)22/h9-11,16-18H,12-14H2,1-8H3/t16-,17+,18-,21+/m1/s1
InChIKeyRWJQNMAQWPVVKS-IIMDRIAPSA-N
MW380.60 g/mol
LogP4.72
Rot. Bonds6

About (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one

(4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one (PubChem CID 138966271) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
PubChem CID138966271
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
SMILESCOCO[C@H]1C=C[C@H](CO[Si](C)(C)C(C)(C)C)[C@]2(C)CC=C(C)C(=O)[C@@H]12
InChIInChI=1S/C21H36O4Si/c1-15-11-12-21(5)16(13-25-26(7,8)20(2,3)4)9-10-17(24-14-23-6)18(21)19(15)22/h9-11,16-18H,12-14H2,1-8H3/t16-,17+,18-,21+/m1/s1
InChIKeyRWJQNMAQWPVVKS-IIMDRIAPSA-N
XLogP4.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
The IUPAC name of (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one (CID 138966271) is (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
The canonical SMILES for (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one is COCO[C@H]1C=C[C@H](CO[Si](C)(C)C(C)(C)C)[C@]2(C)CC=C(C)C(=O)[C@@H]12.
What is the InChIKey of (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
The InChIKey is RWJQNMAQWPVVKS-IIMDRIAPSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-15-11-12-21(5)16(13-25-26(7,8)20(2,3)4)9-10-17(24-14-23-6)18(21)19(15)22/h9-11,16-18H,12-14H2,1-8H3/t16-,17+,18-,21+/m1/s1.
What are the key properties of (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
(4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one has a molecular weight of 380.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8S,8aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-(methoxymethoxy)-2,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one is sourced from PubChem (CID 138966271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).