(1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde

C23H40O2Si — CID 56594413

IUPAC(1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESC=CC[C@@]1(C)[C@@H]2CCC(=C)[C@@H](C=O)[C@@]2(C)CC[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C23H40O2Si/c1-8-15-23(7)20-13-12-18(5)19(17-24)22(20,6)16-14-21(23)25-26(9-2,10-3)11-4/h8,17,19-21H,1,5,9-16H2,2-4,6-7H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyRGTYOAHQONICMS-ZQGJOIPISA-N
MW376.66 g/mol
LogP6.54
Rot. Bonds8

About (1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde

(1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde (PubChem CID 56594413) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
PubChem CID56594413
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
SMILESC=CC[C@@]1(C)[C@@H]2CCC(=C)[C@@H](C=O)[C@@]2(C)CC[C@@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C23H40O2Si/c1-8-15-23(7)20-13-12-18(5)19(17-24)22(20,6)16-14-21(23)25-26(9-2,10-3)11-4/h8,17,19-21H,1,5,9-16H2,2-4,6-7H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyRGTYOAHQONICMS-ZQGJOIPISA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.54
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,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
The IUPAC name of (1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde (CID 56594413) is (1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde is C=CC[C@@]1(C)[C@@H]2CCC(=C)[C@@H](C=O)[C@@]2(C)CC[C@@H]1O[Si](CC)(CC)CC.
What is the InChIKey of (1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
The InChIKey is RGTYOAHQONICMS-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H40O2Si/c1-8-15-23(7)20-13-12-18(5)19(17-24)22(20,6)16-14-21(23)25-26(9-2,10-3)11-4/h8,17,19-21H,1,5,9-16H2,2-4,6-7H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde?
(1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde has a molecular weight of 376.66 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5S,6S,8aS)-5,8a-dimethyl-2-methylidene-5-prop-2-enyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 56594413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).