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

C27H52O4Si2 — CID 54768105

IUPAC(3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
SMILESCC1=C(C=O)[C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C27H52O4Si2/c1-19-20(17-28)26(8)15-14-23(31-33(12,13)25(5,6)7)27(9,22(26)16-21(19)29)18-30-32(10,11)24(2,3)4/h17,21-23,29H,14-16,18H2,1-13H3/t21-,22+,23-,26+,27-/m0/s1
InChIKeyPJOPFKZXWXXVEB-JOGPZLGXSA-N
MW496.88 g/mol
LogP7.10
Rot. Bonds6

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

(3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde (PubChem CID 54768105) has the molecular formula C27H52O4Si2 and a molecular weight of 496.88 g/mol. Its IUPAC name is (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
PubChem CID54768105
Molecular FormulaC27H52O4Si2
Molecular Weight496.88 g/mol
Exact Mass496.34
IUPAC Name(3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
SMILESCC1=C(C=O)[C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C27H52O4Si2/c1-19-20(17-28)26(8)15-14-23(31-33(12,13)25(5,6)7)27(9,22(26)16-21(19)29)18-30-32(10,11)24(2,3)4/h17,21-23,29H,14-16,18H2,1-13H3/t21-,22+,23-,26+,27-/m0/s1
InChIKeyPJOPFKZXWXXVEB-JOGPZLGXSA-N
XLogP7.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.88
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
The IUPAC name of (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde (CID 54768105) is (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde is CC1=C(C=O)[C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]2C[C@@H]1O.
What is the InChIKey of (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
The InChIKey is PJOPFKZXWXXVEB-JOGPZLGXSA-N. The full InChI is InChI=1S/C27H52O4Si2/c1-19-20(17-28)26(8)15-14-23(31-33(12,13)25(5,6)7)27(9,22(26)16-21(19)29)18-30-32(10,11)24(2,3)4/h17,21-23,29H,14-16,18H2,1-13H3/t21-,22+,23-,26+,27-/m0/s1.
What are the key properties of (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde?
(3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde has a molecular weight of 496.88 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 54768105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).