5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one

C40H74O7Si3 — CID 54768137

IUPAC5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C(=O)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C(=O)OC(C)(C)O1
InChIInChI=1S/C40H74O7Si3/c1-26-28(46-49(18,19)36(6,7)8)24-29-39(14,32(26)33(41)31-27(2)44-38(12,13)45-34(31)42)23-22-30(47-50(20,21)37(9,10)11)40(29,15)25-43-48(16,17)35(3,4)5/h28-30H,22-25H2,1-21H3/t28-,29+,30-,39-,40-/m0/s1
InChIKeyGHTWANHFTMMERR-LRDCGOEVSA-N
MW751.28 g/mol
LogP11.08
Rot. Bonds9

About 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one

5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 54768137) has the molecular formula C40H74O7Si3 and a molecular weight of 751.28 g/mol. Its IUPAC name is 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID54768137
Molecular FormulaC40H74O7Si3
Molecular Weight751.28 g/mol
Exact Mass750.47
IUPAC Name5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C(=O)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C(=O)OC(C)(C)O1
InChIInChI=1S/C40H74O7Si3/c1-26-28(46-49(18,19)36(6,7)8)24-29-39(14,32(26)33(41)31-27(2)44-38(12,13)45-34(31)42)23-22-30(47-50(20,21)37(9,10)11)40(29,15)25-43-48(16,17)35(3,4)5/h28-30H,22-25H2,1-21H3/t28-,29+,30-,39-,40-/m0/s1
InChIKeyGHTWANHFTMMERR-LRDCGOEVSA-N
XLogP11.08
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 54768137) is 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(C(=O)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is GHTWANHFTMMERR-LRDCGOEVSA-N. The full InChI is InChI=1S/C40H74O7Si3/c1-26-28(46-49(18,19)36(6,7)8)24-29-39(14,32(26)33(41)31-27(2)44-38(12,13)45-34(31)42)23-22-30(47-50(20,21)37(9,10)11)40(29,15)25-43-48(16,17)35(3,4)5/h28-30H,22-25H2,1-21H3/t28-,29+,30-,39-,40-/m0/s1.
What are the key properties of 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 751.28 g/mol, XLogP of 11.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4aR,5R,6S,8aS)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 54768137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).