(1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C26H45BrO4Si — CID 10816036

IUPAC(1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCOCO[C@@H]1[C@H]2C(Br)=C[C@@H](/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@](C)(C=O)[C@@H]2[C@@H](C)C[C@@H]1C
InChIInChI=1S/C26H45BrO4Si/c1-17(11-12-31-32(9,10)25(4,5)6)20-14-21(27)22-23(26(20,7)15-28)18(2)13-19(3)24(22)30-16-29-8/h11,14-15,18-20,22-24H,12-13,16H2,1-10H3/b17-11+/t18-,19-,20-,22-,23+,24-,26+/m0/s1
InChIKeyHOONYUHYABXSGL-ITANZNRKSA-N
MW529.63 g/mol
LogP6.97
Rot. Bonds8

About (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 10816036) has the molecular formula C26H45BrO4Si and a molecular weight of 529.63 g/mol. Its IUPAC name is (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID10816036
Molecular FormulaC26H45BrO4Si
Molecular Weight529.63 g/mol
Exact Mass528.23
IUPAC Name(1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCOCO[C@@H]1[C@H]2C(Br)=C[C@@H](/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@](C)(C=O)[C@@H]2[C@@H](C)C[C@@H]1C
InChIInChI=1S/C26H45BrO4Si/c1-17(11-12-31-32(9,10)25(4,5)6)20-14-21(27)22-23(26(20,7)15-28)18(2)13-19(3)24(22)30-16-29-8/h11,14-15,18-20,22-24H,12-13,16H2,1-10H3/b17-11+/t18-,19-,20-,22-,23+,24-,26+/m0/s1
InChIKeyHOONYUHYABXSGL-ITANZNRKSA-N
XLogP6.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 10917366

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 10816036) is (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is COCO[C@@H]1[C@H]2C(Br)=C[C@@H](/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@](C)(C=O)[C@@H]2[C@@H](C)C[C@@H]1C.
What is the InChIKey of (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is HOONYUHYABXSGL-ITANZNRKSA-N. The full InChI is InChI=1S/C26H45BrO4Si/c1-17(11-12-31-32(9,10)25(4,5)6)20-14-21(27)22-23(26(20,7)15-28)18(2)13-19(3)24(22)30-16-29-8/h11,14-15,18-20,22-24H,12-13,16H2,1-10H3/b17-11+/t18-,19-,20-,22-,23+,24-,26+/m0/s1.
What are the key properties of (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
(1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 529.63 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 10816036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).