(1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde

C26H46O2Si — CID 10047663

IUPAC(1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESC=C1CCC2[C@](C)(CCC=C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H]1C=O
InChIInChI=1S/C26H46O2Si/c1-19(2)12-11-16-26(8)22-14-13-20(3)21(18-27)25(22,7)17-15-23(26)28-29(9,10)24(4,5)6/h12,18,21-23H,3,11,13-17H2,1-2,4-10H3/t21-,22?,23+,25-,26+/m1/s1
InChIKeyDULBSOQMIFVNFG-LEAUDNCJSA-N
MW418.74 g/mol
LogP7.71
Rot. Bonds6

About (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde

(1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 10047663) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
PubChem CID10047663
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
IUPAC Name(1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESC=C1CCC2[C@](C)(CCC=C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H]1C=O
InChIInChI=1S/C26H46O2Si/c1-19(2)12-11-16-26(8)22-14-13-20(3)21(18-27)25(22,7)17-15-23(26)28-29(9,10)24(4,5)6/h12,18,21-23H,3,11,13-17H2,1-2,4-10H3/t21-,22?,23+,25-,26+/m1/s1
InChIKeyDULBSOQMIFVNFG-LEAUDNCJSA-N
XLogP7.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 57.71
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 (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde (CID 10047663) is (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde is C=C1CCC2[C@](C)(CCC=C(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H]1C=O.
What is the InChIKey of (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is DULBSOQMIFVNFG-LEAUDNCJSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-19(2)12-11-16-26(8)22-14-13-20(3)21(18-27)25(22,7)17-15-23(26)28-29(9,10)24(4,5)6/h12,18,21-23H,3,11,13-17H2,1-2,4-10H3/t21-,22?,23+,25-,26+/m1/s1.
What are the key properties of (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
(1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 418.74 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 10047663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).